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2015-12-17 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/565e29e0e4b062a4a30472b2/1449011684010/ Researchers https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57040ad8356fb083ed4124f9/1459882740838/2016+JCAP+AH+Group+Photo.jpg Researchers https://solarfuelshub.org/governance-advisory-boards daily 0.75 2019-02-12 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57040b1af850829ea657481f/1459882804894/2016+JCAP+AH+Group+Photo.jpg Governance & Advisory Boards https://solarfuelshub.org/operations-administration daily 0.75 2018-08-22 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5807c1f1d2b8579e2dd99352/1476903420326/ Operations & Administration https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5807c273197aea773545eea5/1476903546443/ Operations & Administration https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566b522abfe87338d2065671/1449874461890/ Operations & Administration 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Recent Science https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57c081a5f7e0ab3f9a778072/1472233968598/JCAP+DOI+10.1002%2Fanie.201510463 Recent Science https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/570e8798b6aa604de566920a/1460570060310/JCAP+DOI+10.1039%2FC5CP07717F Recent Science https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56633968e4b078c56b4bac01/1449692527189/%C2%A9bobpaz.com0100.JPG Recent Science https://solarfuelshub.org/151121-methanol daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56635bc1e4b00c1d30aeb3d3/1449352131908/11.png 15.11.21 RH Methanol   With kind permission from Springer Science+Business Media: Javier, A. et al. Overlayer Au-on-W Near-Surface Alloy for the Selective Electrochemical Reduction of carbon dioxide to Methanol: Empirical (DEMS) Corroboration of a Computational (DFT) Prediction. Electrocatalysis, DOI: 10.1007/s12678-015-0276-8 (2015). Copyright Springer Science+Business Media New York 2015. https://solarfuelshub.org/151204-screening daily 0.75 2015-12-05 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56635050e4b0c0bb910258f6/1449349203466/ 15.12.04 Screening   Image is reproduced from Ping, Y., Sundararaman, R. & Goddard, W. A. Solvation effects on the band edge positions of photocatalysts from first principles. Physical Chemistry Chemical Physics, DOI: 10.1093/C5CP05740J (2015). With permission of the PCCP Owner Societies. Using correlations between solvation shift and the type of surface and solvent, researchers are able to suggest approaches to engineer the band positions of surfaces in aqueous and non-aqueous solutions. https://solarfuelshub.org/1512043-motifs daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56635657e4b08333d1f5fe5a/1449350744989/ 15.12.04 Motifs   Image created by Dr. Kyle Cummins (JCAP). The schematic shows an external quantum yield (Φext) map overlaid on a p–WSe2 topography exhibiting step edges and terrace sites. In a typical experiment, an incident laser (λ=533 nm) probes bare and platinum decorated sites. The bare terraces that had low Φext,533 (< 0.15) values showed sub-bandgap states, whereas this feature was not observed on terraces that exhibited high Φext,533 (> 0.30). https://solarfuelshub.org/151203-assembly daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566848b2b204d55efa3df343/1449674932101/ 15.12.03 Assembly   Adapted with permission from Loiudice, A. et al. Assembly and Photocarrier Dynamics of Heterostructured Nanocomposite Photoanodes from Multicomponent Colloidal Nanocrystals. Nano Letters (2015), DOI: 10.1021/acs.nanolett.5b03871 (2015). Copyright (2015) American Chemical Society. A) TEM image of the Bi2O2.7/VOx heterodimers; B) TEM image of the BiVO4/TiO2 nanocomposite; C) Schematic of energetics; D, E) Transient absorption in the picosecond and second time scales, respectively. https://solarfuelshub.org/a-solar-fuel-proto daily 0.75 2015-12-11 https://solarfuelshub.org/theo-agapie daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56660fc9a128e655b4505878/1449529290893/ Theodor Agapie https://solarfuelshub.org/alexis-t-bell daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669fe5a69492ef029da9afc/1449786971291/ Alexis T. Bell https://solarfuelshub.org/bruce-brunschwig daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669fe257086d738d2c93c8c/1449786918429/ Bruce Brunschwig https://solarfuelshub.org/marco-bernardi daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669fe3f69492ef029da980b/1449786943377/ Marco Bernardi https://solarfuelshub.org/walter-drisdell daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669fe0d7086d738d2c93ae3/1449786893991/ Walter Drisdell https://solarfuelshub.org/william-a-goddard-iii daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669fdf869492ef029da9424/1449786873178/ William A. 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Peters https://solarfuelshub.org/francesca-maria-toma daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669fac3cbced686e52c2f01/1449786054032/ Francesca Maria Toma https://solarfuelshub.org/f-dean-toste daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56a2a29d1f4039ddae1bf3e6/1453499049950/toste.jpeg F. Dean Toste https://solarfuelshub.org/lin-wang-wang daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669fa8ecbced686e52c2c48/1449785999576/ Lin-Wang Wang https://solarfuelshub.org/adam-z-weber daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669fa74cbced686e52c2afe/1449785973412/ Adam Z. Weber https://solarfuelshub.org/chengxiang-cx-xiang daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669fa5acbced686e52c29a8/1449785946662/ Chengxiang "CX" Xiang https://solarfuelshub.org/junko-yano daily 0.75 2019-04-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5669f9e3d8af109f601009ab/1449785828496/ Junko Yano https://solarfuelshub.org/a-solar-fuel-hetcat daily 0.75 2015-12-11 https://solarfuelshub.org/a-solar-fuel-scientists daily 0.75 2015-12-11 https://solarfuelshub.org/151204-rh-motifs daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a5af8d82d5e26e25c4d12/1449350744989/ 15.12.04 RH Motifs   Image created by Dr. Kyle Cummins (JCAP). The schematic shows an external quantum yield (Φext) map overlaid on a p–WSe2 topography exhibiting step edges and terrace sites. In a typical experiment, an incident laser (λ=533 nm) probes bare and platinum decorated sites. The bare terraces that had low Φext,533 (< 0.15) values showed sub-bandgap states, whereas this feature was not observed on terraces that exhibited high Φext,533 (> 0.30). https://solarfuelshub.org/151204-rh-screening daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a5c7a7086d738d2cd6333/1449349203466/ 15.12.04 RH Screening   Image is reproduced from Ping, Y., Sundararaman, R. & Goddard, W. A. Solvation effects on the band edge positions of photocatalysts from first principles. Physical Chemistry Chemical Physics, DOI: 10.1093/C5CP05740J (2015). With permission of the PCCP Owner Societies. Using correlations between solvation shift and the type of surface and solvent, researchers are able to suggest approaches to engineer the band positions of surfaces in aqueous and non-aqueous solutions. https://solarfuelshub.org/151203-rh-assembly daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a5ea9bfe8738c23114027/1449674932101/ 15.12.03 RH Assembly   Adapted with permission from Loiudice, A. et al. Assembly and Photocarrier Dynamics of Heterostructured Nanocomposite Photoanodes from Multicomponent Colloidal Nanocrystals. Nano Letters (2015), DOI: 10.1021/acs.nanolett.5b03871 (2015). Copyright (2015) American Chemical Society. A) TEM image of the Bi2O2.7/VOx heterodimers; B) TEM image of the BiVO4/TiO2 nanocomposite; C) Schematic of energetics; D, E) Transient absorption in the picosecond and second time scales, respectively. https://solarfuelshub.org/151121-methanol-1 daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a6038c21b86abf16edea9/1449352131908/11.png 15.11.21 Methanol   With kind permission from Springer Science+Business Media: Javier, A. et al. Overlayer Au-on-W Near-Surface Alloy for the Selective Electrochemical Reduction of carbon dioxide to Methanol: Empirical (DEMS) Corroboration of a Computational (DFT) Prediction. Electrocatalysis, DOI: 10.1007/s12678-015-0276-8 (2015). Copyright Springer Science+Business Media New York 2015. https://solarfuelshub.org/15105 daily 0.75 2015-12-11 https://solarfuelshub.org/15105-rh-ecs-atwater daily 0.75 2015-12-11 https://solarfuelshub.org/150928-bandgap-tunability daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a638369a91a506ff04cb5/1449812868681/ 15.09.28 Bandgap Tunability   Reprinted with permission from Loiudice, A. et al. Bandgap Tunability in Sb-Alloyed BiVO4Quaternary Oxides as Visible Light Absorbers for Solar Fuel Applications. Advanced Materials, DOI: 10.1002/ adma . 201502361 (2015). Copyright (2015) WILEY. https://solarfuelshub.org/150928-rh-bandgap-tunability daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a63d469a91a506ff04f33/1449812868681/ 15.09.28 RH Bandgap Tunability   Reprinted with permission from Loiudice, A. et al. Bandgap Tunability in Sb-Alloyed BiVO4Quaternary Oxides as Visible Light Absorbers for Solar Fuel Applications. Advanced Materials, DOI: 10.1002/ adma . 201502361 (2015). Copyright (2015) WILEY. https://solarfuelshub.org/150928-rh-bandgap-tunability-1 daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a66b7c647ad4b6b35eda9/1449813688519/ 15.08.07 RH Si Microwire Photoanode   Adapted from Shaner, M. R., McKone, J. R., Gray, H. B. & Lewis, N. S. Functional integration of Ni–Mo electrocatalysts with Si microwire array photocathodes to simultaneously achieve high fill factors and light-limited photocurrent densities for solar-driven hydrogen evolution. Energy & Environmental Science, DOI: 10.1039/C5EE01076D (2015) with permission of The Royal Society of Chemistry . https://solarfuelshub.org/150715-rh-interface-engineering daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a68cf57eb8d39743a0ff5/1449814224608/ 15.07.15 RH Interface Engineering   Adapted from Zhou, X. et al. Interface Engineering of the Photoelectrochemical Performance of Ni-Oxide-Coated n-Si Photoanodes by Atomic-Layer Deposition of Ultrathin Films of Cobalt Oxide. Energy & Environmental Science, DOI: 10.1039/C5EE01687H (2015) with permission of The Royal Society of Chemistry. https://solarfuelshub.org/150710-rh-p-type-transparent daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a6a43dc5cb49339e20968/1449814600652/jcap-researchhighlight-ptype-transparent-conducting-oxide-ntype-semiconductor-heterojunctions-efficient-stable-solar-water-oxidation-chart_sm.png 15.07.10 RH P-type Transparent   Reprinted with permission from Loiudice, A. et al. Bandgap Tunability in Sb-Alloyed BiVO4Quaternary Oxides as Visible Light Absorbers for Solar Fuel Applications. Advanced Materials, DOI: 10.1002/ adma . 201502361 (2015). Copyright (2015) WILEY. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a6a5adc5cb49339e20a5b/1449814619618/ 15.07.10 RH P-type Transparent Adapted from Chen, L. et al. p -Type Transparent Conducting Oxide / n-Type Semiconductor Heterojunctions for Efficient and Stable Solar Water Oxidation. Journal of the American Chemical Society, 2015, DOI: 10.1021/ jacs . 5b03536. Copyright (2015) American Chemical Society. https://solarfuelshub.org/150529-rh-operando-x-ray daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a6b512399a3174ab3b48d/1449814866339/ 15.05.29 RH Operando X-ray   Adapted from Lichterman, M. F. et al. Direct Observation of the Energetics at a Semiconductor/Liquid Junction by Operando X-Ray Photoelectron Spectroscopy. Energy Environ. Sci ., 2015, DOI: 10.1039/C5EE01014D (2015) with permission of The Royal Society of Chemistry. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a6b76b204d5b5326a62cb/1449814904445/ 15.05.29 RH Operando X-ray https://solarfuelshub.org/150303-rh-fe-elecrolyte daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a6bf01c121069b5493057/1449814904445/ 15.03.03 RH Fe Elecrolyte https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a6bf01c121069b5493058/1449814866339/ 15.03.03 RH Fe Elecrolyte   Reprinted with permission from Klaus, S., Cai , Y., Louie, M. W., Trotochaud, L. & Bell, A. T. Effects of Fe Electrolyte Impurities on Ni ( OH ) 2/NiOOH Structure and Oxygen Evolution Activity. The Journal of Physical Chemistry C, 119 ( 13), 7243–7254, DOI: 10.1021/acs.jpcc.5b00105 (2015). Copyright (2015) American Chemical Society. https://solarfuelshub.org/150303-rh-fe-elecrolyte-1 daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a6de1b204d5b5326a7339/1449815522839/ 15.01.16 RH Perovskite Solar Cells Reprinted with permission from Li, Y., Cooper, J. K., Buonsanti, R., Giannini, G., Liu, Y., Toma, F. M. & Sharp, I. D. Fabrication of Planar Heterojunction Perovskite Solar Cells by Controlled Low-Pressure Vapor Annealing. J. Phys. Chem. Lett ., 6, 493-499, DOI: 10.1021/jz502720a (2015). Copyright (2015) American Chemical Society. https://solarfuelshub.org/150210-rh-stable-solar-driven daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a6ee469492ef029df6931/1449815781882/ 15.02.10 RH Transparent Catalytic   Reprinted with permission from Sun, K. et al. Stable solar-driven oxidation of water by semiconducting photoanodes protected by transparent catalytic nickel oxide films. PNAS 112 ( 12), 3612-3617, DOI: 10.1073/ pnas . 1423034112 (2015). https://solarfuelshub.org/150210-rh-stable-solar-driven-1 daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a71045a566877929110a1/1449816325744/ 14.05.14 RH Synchrotron X-ray   Reprinted with permission from Gregoire, J. M. et al. High-throughput synchrotron X-ray diffraction for combinatorial phase mapping. Journal of Synchrotron Radiation 21, 1262-1268, DOI: 10.1107/s1600577514016488 (2014). Copyright (2015) International Union of Crystallography. https://solarfuelshub.org/150105-rh-high-oer daily 0.75 2016-03-19 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a730b57eb8d39743a574c/1449816843946/ 15.01.05 RH High OER Reprinted with permission from Friebel, D. et al. Identification of highly active Fe sites in (Ni , Fe ) OOH for electrocatalytic water splitting. Journal of the American Chemical Society 137, 1305–1313, DOI: 10.1021/ja511559d (2015). Copyright (2015) American Chemical Society. https://solarfuelshub.org/141216-rh-hot-carrier daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a73d91c121069b54965f8/1449817049790/ 14.12.16 RH Hot Carrier   The images in Sundararaman, R., Narang, P., Jermyn, A. S., Goddard, W. A. & Atwater, H. A. Theoretical predictions for hot-carrier generation from surface plasmon decay. Nature Communications 5, 8, DOI: 10.1038/ncomms6788 (2014) are licensed under a Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/). https://solarfuelshub.org/141105-rh-stabilized-si-microwire daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a7663c647ad4b6b36586d/1449817700530/ 14.11.05 RH Stabilized Si Microwire   Adapted from Shaner, M. R., Hu, S., Sun, K. & Lewis, N. S. Stabilization of Si microwire arrays for solar-driven H2O oxidation to O2(g) in 1.0 M KOH(aq) using conformal coatings of amorphous TiO2. Energy & Environmental Science 8, 203-207, DOI: 10.1039/c4ee03012e (2015) with permission of The Royal Society of Chemistry. https://solarfuelshub.org/150121-rh-computational-and-experimental-id daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a76dcdf40f3fed85bad81/1449817823301/ 15.01.21 RH Computational and Experimental ID   Reprinted with permission from Yan, Q. et al. Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting. Advanced Energy Materials, DOI: 10.1002/aenm.201401840(2015). Copyright (2015) WILEY. https://solarfuelshub.org/150227-rh-unique-nanostructure daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a777757eb8d39743a757e/1449817976670/ 15.02.27 RH Unique Nanostructure   Reprinted with permission from Haber, J. A., Anzenburg, E., Yano, J., Kisielowski, C. & Gregoire, J. M. Multiphase Nanostructure of a Quinary Metal Oxide Electrocatalyst Reveals a New Direction for OER Electrocatalyst Design. Advanced Energy Materials, DOI: 10.1002/aenm.201402307 (2015). Copyright (2015) WILEY. https://solarfuelshub.org/150414-r-selective-reduction daily 0.75 2015-12-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/566a78040e4c11b7fa58b271/1449818117070/ 15.04.14 R Selective Reduction   The images in Luca, O. R., McCrory, C. C. L., Dalleska, N. F. & Koval, C. A. The Selective Electrochemical Conversion of Preactivated CO2 to Methane. Journal of The Electrochemical Society, 162(7), H473-476, DOI: 10.1149/2.0371507jes (2015) are licensed under a Creative Commons License (http://creativecommons.org/licenses/by/4.0/). https://solarfuelshub.org/jcap-sofi-presentation daily 0.75 2020-07-23 https://solarfuelshub.org/060116 daily 0.75 2016-01-06 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/568d68a2a128e69ddbd646c7/1452107942516/JCAP+DOI+10.1039+C5EE03488D 06.01.16 BVO   Adapted fromGuevarra, D. et al. Development of solar fuels photoanodes through combinatorial integration of Ni–La–Co–Ce oxide catalysts on BiVO4. Energy & Environmental Science, DOI: 10.1039/C5EE03488D (2015)with permission of The Royal Society of Chemistry. Experimentally measured (a) transparency and (b) performance of catalysts on fluorine doped tin oxide (FTO). (c) Predicted performance (αC,cat) of catalysts on BiVO4 obtained by combining results from (a) and (b) measurements. (d) Measured performance (Pmax) of an integrated photoanode (i.e., catalyst mapped onto BiVO4) that shows differences between the observed and predicted results. (e) Parameter Γ compares photoanode performance (Pmax) to that predicted by αC,cat. Areas in yellow are approximately 10-fold better performing than anticipated, suggesting that well-controlled interface engineering is critical to performance of integrated catalyst-light absorber assemblies. https://solarfuelshub.org/20116-rh-plasmonics daily 0.75 2016-02-01 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56afe18086db431e6d561751/1454367128910/JCAP+Plasmonics 2.01.16 RH Plasmonics There are several processes that occur when electromagnetic field interacts with electrons in a metal, including the excitation of plasmons, their decay to hot carriers, the transport of hot carriers in plasmonic nanostructures and their collection either in adsorbed molecules or semiconductors. Different theoretical approaches are used to study each process, e.g., dielectric functions for plasmon excitation, electronic structure theory for carrier generation and transport and band/energy-level alignment analysis for collection. Collection of hot carriers in solid-state systems can be used for solar energy conversion devices. Hot carriers injected into molecules attached to a surface can induce or promote photochemical reactions, such as, CO2 reduction. https://solarfuelshub.org/160211-rh-10-device daily 0.75 2016-02-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56bcee62c2ea5168f3604447/1455222409624/JCAL+efficient+device.jpg 16.02.11 RH 10 Device     https://solarfuelshub.org/030116rhnickelgallium daily 0.75 2016-03-01 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56d5e6cfb6aa609c6810ae6b/1456858831526/Torelli+ACS+Catalysis+2016+TOC.gif 03.01.16 RH Nickel-Gallium Images are adapted with permission from Torelli, D. A., Francis, S.A. et al. Nickel–Gallium-Catalyzed Electrochemical Reduction of CO2 to Highly Reduced Products at Low Overpotentials. ACS Catalysis, 6, 2100-2104, DOI: 10.1021/acscatal.5b02888 (2016). Copyright (2016) American Chemical Society. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/56d5e7d34d088ef73a23d505/1456859280009/Torelli+ACS+Catalysis+2016+Figure2.gif 03.01.16 RH Nickel-Gallium Potential-dependent Faradaic efficiencies (solid lines) and current densities (dotted line) for CO2 reduction in 0.1 M Na2CO3 acidified to pH 6.8 with 1 atm CO2 (g) to methane (Δ), ethane (x) and ethylene (□). https://solarfuelshub.org/041316-alloy daily 0.75 2016-04-13 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/570e7d9d1bbee0c64b40d6c6/1460567516600/JCAP+DOI+10.1039%2FC5CP07717F 04.13.16 Alloy   Reprintedfrom Hansen, H. A. et al. Bifunctional alloys for the electroreduction of CO2 and CO. Physical Chemistry Chemical Physics, 18, 9194-9201, DOI: 10.1039/C5CP07717F (2016) with permission of The Royal Society of Chemistry.   https://solarfuelshub.org/160620-selfpassivation daily 0.75 2016-06-20 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/576844b1197aeab794b669a4/1466451168737/JCAP_Zhou+et+al+fig1 16.06.20 Self-Passivation Reprinted with permission from Zhou, L. et al. Stability and Self-passivation of Copper Vanadate Photoanodes under Chemical, Electrochemical, and Photoelectrochemical Operation. Physical Chemistry Chemical Physics, DOI: 10.1039/C6CP00473C (2016). https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5768455debbd1ab05395f127/1466451309693/JCAP_Zhou+et+al+2 16.06.20 Self-Passivation The composition, V/(V+Cu), of the bulk and near-surface before and after a (a) 48 hour chemical soak, (b) 2 hour electrochemical operation, and (c) 40 min PEC operation. Reprinted with permission from Zhou, L. et al. Stability and Self-passivation of Copper Vanadate Photoanodes under Chemical, Electrochemical, and Photoelectrochemical Operation. Physical Chemistry Chemical Physics, DOI: 10.1039/C6CP00473C (2016). https://solarfuelshub.org/082616-modeling-review-article daily 0.75 2016-08-26 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57c07c61ebbd1a987c0ec6f7/1472232610449/JCAP+DOI+10.1002%2Fanie.201510463 08.26.16 Modeling Review Article   Reprinted from Xiang, C. et al. Modeling, Simulation, and Implementation of Solar-Driven Water-Splitting Devices. Angewandte Chemie, DOI: 10.1002/anie.201510463 (2016)..   https://solarfuelshub.org/083016-stable-planar-solar-cells daily 0.75 2016-08-30 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57c5e37bd1758ecd49f5c27e/1472586751068/JCAP+DOI+10.1038%2Fncomms12446 08.30.16 Stable Planar Solar Cells Photovoltaic device structure used for evaluating impacts of defect-engineered TiO2 in interfacial processes. Reprinted from Li, Y. et al. Defective TiO2 with high photoconductive gain for efficient and stable planar heterojunction perovskite solar cells. Nature Communications, 7, 12446, DOI: 10.1038/ncomms12446 (2016). https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57c5e53c579fb391b865d729/1472587189732/JCAP+10.1038%2Fncomms12446 08.30.16 Stable Planar Solar Cells (a) JV curves of one of the highest-performing devices measured in the forward and reverse scan directions at a rate of 10 mV per step under 100 mW cm−2 AM 1.5G illumination. (b) EQE spectrum of the solar cell measured at the short-circuit condition (orange squares). The integration of the EQE spectrum with the AM 1.5G photon flux is also shown (blue line) and agrees to within 1% of the short circuit current density obtained from JV measurements. (c) Steady-state measurement of the photocurrent near the maximum power point at 0.85 V. (d) JV curves of the same device measured with different step delay times and (e) voltage step sizes. All the above measurements were carried out after light soaking for ~20 min. Reprinted from Li, Y. et al. Defective TiO2 with high photoconductive gain for efficient and stable planar heterojunction perovskite solar cells. Nature Communications, 7, 12446, DOI: 10.1038/ncomms12446 (2016). https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57c5e61e29687f7bbafb4348/1472587322916/JCAP+10.1038%2Fncomms12446 08.30.16 Stable Planar Solar Cells https://solarfuelshub.org/092316-formate-prototype daily 0.75 2016-09-28 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57e565cfd2b8572f42349fb7/1474651659953/JCAP+DOI+10.1021%2Facsenergylett.6b00317 09.23.16 Formate Prototype   Reprinted with permission from Zhou X. et al. Solar-Driven Reduction of 1 atm CO2 to Formate at 10% Energy-Conversion Efficiency by Use of a TiO2-Protected III-V Tandem Photoanode in Conjunction with Bipolar Membrane and a Pd/C Cathode Electrocatalyst. ACS Energy Letters, DOI: 10.1021/acsenergylett.6b00317 (2016). Copyright American Chemical Society (2016). (A) Schematic illustration of a two-electrode electrochemical setup. The blue tubes were connected to a peristaltic pumping system, which facilitated the removal of CO2 bubbles and prevented voltage loss caused by bubbles. (B) The unassisted CO2R current density as a function of operational time using a GaAs/InGaP/TiO2/Ni photoanode and a Pd/C-coated Ti mesh cathode in a two-electrode electrochemical configuration (panel A) under 100 mW cm–2 of simulated AM1.5 illumination. (C) The overall polarization characteristics for the CO2R reaction and the OER using a p+-Si/TiO2/Ni anode and a Pd/C-coated Ti mesh cathode in the two-electrode BMP configuration (KHCO3/Nafion/KOH) (black) as well as in the two-electrode Nafion membrane configuration (KHCO3/Nafion/KHCO3) (blue). The measured (red) and calculated (black) two-electrode current–voltage behavior of the GaAs/InGaP/TiO2/Ni photoanode wired to a Pd/C-coated Ti mesh cathode was measured under 100 mW cm–2 of simulated AM1.5 illumination. The calculated current density–voltage characteristic of the solid-state tandem cell (orange) https://solarfuelshub.org/100316-rh-new-material-discovery daily 0.75 2016-10-07 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57f7db5c197aeaf45996ced1/1475861425474/JCAP+ACS+Combi+Sci+Suram+et+al+Part1 10.03.16 RH New Material Discovery Reprinted with permission fromSuram, S. K., Newhouse, P. F. and Gregoire, J. M. High Throughput Light Absorber Discovery, Part 1: An Algorithm for Automated Tauc Analysis. ACS Combinatorial Science, DOI: 10.1021/acscombsci.6b00053 (2016). Copyright ACS (2016). a) True-positive, true-negative, false-positive and false-negative percentages for the automated algorithm’s ability to identify a band gap given the presence/absence of a band gap as per the majority consensus of three expert scientists as ground truth. b) Comparison of band gap energies estimated by expert scientists and by the automated algorithm for the 48 true-positive samples. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/57f7dd47f7e0abb4aeed36fa/1475861865239/JCAP+ACS+Combi+Sci+Suram+et+al+Part2 10.03.16 RH New Material Discovery Reprinted with permission from Suram, S. K., Newhouse, P. F., Zhou, L., Van Campen, D. G., Mehta, A. & Gregoire, J. M. High Throughput Light Absorber Discovery, Part 2: Establishing Structure-Band Gap Energy Relationships. ACS Combinatorial Science, DOI: 10.1021/acscombsci.6b00054 (2016). Copyright ACS (2016). (Left) White-light illuminated image of the sputter-deposited (Bi-V-Fe)Ox composition library. (Right) The composition map of the direct-allowed band gap energy is shown for the (Bi-VFe)Ox library.   https://solarfuelshub.org/102016-rh-qm-with-explicit-water daily 0.75 2016-10-20 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5808e984e58c62d48019eda1/1476979131270/JCAP+ACS+JACS+Cheng+et+al+%282016%29 10.20.16 RH QM with Explicit Water Reprinted with permission from Cheng, T., Xiao, H. & Goddard, W. A. Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water. Journal of the American Chemical Society, DOI: 10.1021/jacs.6b08534 (2016). Copyright ACS (2016). The most favorable kinetic pathways for the CO formation and formate formation pathway snapshots from AIMD simulations at 298 K and pH 7. https://solarfuelshub.org/110316-rh-qm-with-explicit-water daily 0.75 2016-11-03 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/581b5b6bc534a5f634c08ffe/1478187909348/JCAP+ACS+Catalysis+Cheng+et+al+%282016%29+Figure+2 11.03.16 RH QM Screenig Bimetallic Alloys Reprinted with permission from Cheng, M.-J. et al. Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons. ACS Catalysis, DOI: 10.1021/acscatal.6b01393 (2016). Copyright ACS (2016). Schematic Description of Our Proposed One-Pot Tandem Catalytic Reaction. The feedstock CO2 is first reduced to CO by gold or silver, and is subsequently captured and further reduced to C1 products by M. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/581b5acf893fc0920f11e2b1/1478187772482/JCAP+ACS+Catalysis+Cheng+et+al+%282016%29+Figure+1 11.03.16 RH QM Screenig Bimetallic Alloys Reprinted with permission from Cheng, M.-J. et al. Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons. ACS Catalysis, DOI: 10.1021/acscatal.6b01393 (2016). Copyright ACS (2016). Surface models used to simulate the single-atom alloys: (a) M@Au(111), M@Ag(111), and (b) M@Au(100), M@Ag(100). Each model is composed of a three-layer slab, using a 3 × 3 periodic cell, where one Au or Ag atom on the topmost layer is replaced by M (M = Cu, Ni, Pd, Pt, Co, Rh, and Ir). The periodic boundary is represented by the black dotted line.The most favorable kinetic pathways for the CO formation and formate formation pathway snapshots from AIMD simulations at 298 K and pH 7. https://solarfuelshub.org/120116-rh-pec-efficiency daily 0.75 2016-12-09 https://solarfuelshub.org/012317-jcap-ai daily 0.75 2017-01-24 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/58866b84f7e0ab35e7938c33/1496937265131/JCAP+ACS+Combinatorial+Science+Suram+et+al+2017+cover+19%281%29 01.23.17 JCAP AI https://solarfuelshub.org/060817-jcap-engineering-cu-surfaces daily 0.75 2017-06-08 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/593975fd9de4bb30d535a76e/1496938079881/JCAP+PNAS+Hahn+2017 06.08.17 JCAP Engineering Cu surfaces Atomically resolved in situ ECSTM images of (A) Cu(111), (B) Cu(100), and (C) Cu (751) thin films. (D) An ideal atomic model of the Cu(751) surface is used to compare step orientations. Reprinted from Hahn et al. Engineering Cu surfaces for the electrocatalytic conversion of CO2: Controlling selectivity toward oxygenates and hydrocarbons. PNAS 114(23), 5918-5923, DOI: 10.1073/pnas.1618935114 (2017). https://solarfuelshub.org/082917-jcap-team-science daily 0.75 2017-09-18 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/59a5ad11579fb36451a33238/1505750740418/JCAP+Team+Science.jpg 08.29.17 JCAP Team Science JCAP Team Science winners: Zachary W. Ulissi, Daniel A. Torelli, Maryam Farmand, Jeremy T. Feaster, and Sean W. Fackler https://solarfuelshub.org/jcapjove-presentation-toma-et-al daily 0.75 2020-07-23 https://solarfuelshub.org/180703-rh-gde-testbed daily 0.75 2018-03-15 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5aaacc6788251bbab19ddc4c/1521142914376/JCAP_Han+et+al+ACS+Energy+Letters.jpg 18.14.03 RH GDE Testbeds The geometric partial current density vs. the Faraday efficiency for COR in reported literature and this work. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5aaacca7562fa725792ec166/1521142969873/JCAP_Han+et+al+ACS+Energy+Letters+2.jpg 18.14.03 RH GDE Testbeds Two distinctive GDE configurations were constructed and tested. Reprinted with permission from Han, L., Zhou, W., Xiang, C. High Rate Electrochemical Reduction of Carbon Monoxide to Ethylene using Cu-Nanoparticle-Based Gas Diffusion Electrodes. ACS Energy Letters, DOI: 10.1021/acsenergylett.8b00164 (2018). https://solarfuelshub.org/180703-rh-hte-light daily 0.75 2018-03-15 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5aaac9c670a6ade5525d7ed5/1520958546824/10.1021-acs.chemmater.7b03591Newhouse+et+al.+JCAP.jpg 18.07.03 RH HTE Light Reprinted with permission from Newhouse, P. F., Reyes-Lillo, S. E., Li, G., Zhou, L., Shinde, A., Guevarra, D., Suram, S. K., Soedarmadji, E., Richetr, M. H., Qu, X., Persson, K., Neaton, J. B., Gregoire, J. M. Discovery and Characterization of a Pourbaix Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode. Chem. Mater, DOI: 10.1021/acs.chemmater.7b03591 (2017). Solar-driven oxygen evolution is a critical technology for renewably synthesizing carbon fuels. New photoanode materials are needed to meet efficiency and stability requirements, motivating materials explorations for semiconductors with (i) band-gap energy in the visible spectrum and (ii) stable operation in aqueous electrolyte at the electrochemical potential needed to evolve oxygen from water. We explore the Bi–Mn–Sm oxide system for new photoanodes. Through the use of a ferri/ferrocyanide redox couple in high-throughput screening, BiMn2O5 and its alloy with Sm are identified as photoanode materials with a near-ideal optical band gap of 1.8 eV. Using density functional theory-based calculations of the mullite Bi3+Mn3+Mn4+O5 phase, we identify electronic analogues to the well-known BiVO4 photoanode and demonstrate excellent Pourbaix stability above the oxygen evolution Nernstian potential from pH 4.5 to 15. Our suite of experimental and computational characterization indicates that BiMn2O5 is a complex oxide with the necessary optical and chemical properties to be an efficient, stable solar fuel photoanode. T https://solarfuelshub.org/181503-rh-anion-identity daily 0.75 2018-03-15 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5aaad155aa4a99202d4c0e0d/1547660161981/JCAP_Resasco+et+al+ChemElectroChem+2018.jpg 18.15.03 RH Anion Identity   Reprinted from Resasco, J., Lum, Y., Clark, E., Zeledon, J., Bell, A. T. Effects of anion identity and concentration on electrochemical reduction of CO2. ChemElectroChem, DOI: 10.1002/celc.201701316 (2018). The influence of anion composition for electrolytes prepared from potassium salts on the current densities for H2, CO, HCOOH, CH4, C2H4, and C2H5OH shown as a function of cathode potential. The strong variation in the current densities for H2 and CH4 formation for a given potential on the RHE indicates that the formation of these products is rate-limited by the provision of H atoms from the anions to the carbon-containing species on the catalysts. The near absence on an effect of anion composition on the dependence of the current density for forming HCOOH, CH4, C2H4, and C2H5OH for a given cathode potential on the SHE scale indicates that the formation of these products is not rate-limited by the supply of H atoms from anions of H2O to species adsorbed on the cathode. https://solarfuelshub.org/191601-gde-for-co2rr daily 0.75 2019-01-16 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c3f6f298a922d01fa946017/1547662746905/10.1021-acsenergylett.8b02035Figure2.jpg 19.16.01 GDE for CO2RR Reprinted from Higgins, D., Hahn, C., Xiang, C., Jaramillo, T., Weber, A. Gas-Diffusion Electrodes for Carbon Dioxide Reduction: A New Paradigm. ACS Energy Letters, 4, 317-324, DOI: 10.1021/acsenergylett.8b02035 (2018). State-of-the-art energy efficiencies versus partial current densities to ethylene, carbon monoxide, formate, and hydrogen. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c3f6e5403ce649c34306c10/1547662746900/GDE+for+CO2RR 19.16.01 GDE for CO2RR Reprinted from Higgins, D., Hahn, C., Xiang, C., Jaramillo, T., Weber, A. Gas-Diffusion Electrodes for Carbon Dioxide Reduction: A New Paradigm. ACS Energy Letters, 4, 317-324, DOI: 10.1021/acsenergylett.8b02035 (2018). Schematic of a three-dimensional GDE depicting the multiple length scales where phenomena are occurring during electrochemical CO2R. https://solarfuelshub.org/191601-machine-learning-optical-properties daily 0.75 2019-01-16 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c3f76de6d2a73e620c0a961/1547666357397/c8sc03077d-f1_ChemicalSciences_Figure1.gif 19.16.01 Machine Learning Optical Properties Reprinted from Stein, H., Guevarra, D., Newhouse, P., Soedarmadji, E., Gregoire, J. Machine learning of optical properties of materials – predicting spectra from images and images from spectra. Chemical Sciences, DOI: 10.1039/C8SC03077D (2018). Schematic visualization of the 3 types of learning models for optical properties of materials. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c3f7789f950b796262e4fc7/1547666357409/c8sc03077d-f8_ChemicalSciences_Figure8.gif 19.16.01 Machine Learning Optical Properties Reprinted from Stein, H., Guevarra, D., Newhouse, P., Soedarmadji, E., Gregoire, J. Machine learning of optical properties of materials – predicting spectra from images and images from spectra. Chemical Sciences, DOI: 10.1039/C8SC03077D (2018). Varying the size of the model training set demonstrates that large datasets are critical for creating a predictive model. https://solarfuelshub.org/191601-product-selectivity daily 0.75 2019-01-16 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c3f856521c67cd6c02f5c13/1547668320764/copper-active-sites-illustration-1200x736.jpg 19.16.01 Product Selectivity Reprinted from Lum, Y. and Ager, J., Evidence for product-specific active sites on oxide-derived Cu catalysts for electrochemical CO2 reduction. Nature Catalysis, DOI: 10.1038/s41929-018-0201-7 (2018). Remembering where you are from: Electrochemical reduction of mixtures of 13CO and 12CO2 produces adsorbed 13CO and 12CO. The isotopic distribution in a given C-C coupled product reports on the 12CO-13CO ratio at the site which formed it. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c3f85d91ae6cfdd9a9322db/1547668320767/NatureCatalysisFigure2.png 19.16.01 Product Selectivity Reprinted from Lum, Y. and Ager, J., Evidence for product-specific active sites on oxide-derived Cu catalysts for electrochemical CO2 reduction. Nature Catalysis, DOI: 10.1038/s41929-018-0201-7 (2018). Product selectivity: 13C fraction of products from OD Cu are different, indicating presence of product selective sites. In contrast, 13C fraction of products from oriented and polycrystalline Cu do not differ; these surfaces do not have product selective sites. https://solarfuelshub.org/191601-fewo4-photoanodes daily 0.75 2019-01-16 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c3f8e3a03ce64464302b344/1548178978134/10.1021-acsenergylett.8b01514Figure1.jpg 19.16.01 FeWO4 Photoanodes Reprinted from Zhou, L., Shinde, A., Suram, S., Stein, H., Bauers, S., Zakutayev, A., DuChene, J., Liu, G., Peterson, E., Neaton, J., Gregoire, J. Bi-containing n-FeWO4 Thin Films Provide the Largest Photovoltage and Highest Stability for a sub-2 eV Band Gap Photoanode. ACS Energy Letters, DOI: 10.1021/acsenergylett.8b01514 (2018). Obtaining the high absorption FeWO4 phase requires exploration of synthesis and processing. Due to self-passivation in acid and base, stable operation is obtained over a wide pH range, and including 5% Bi in the FeWO4 film provides excellent photovoltage. https://solarfuelshub.org/192201-bivo-interfaces daily 0.75 2019-01-22 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c47579e352f537b817b492f/1548188839399/Sustainable+Energy+Figure+1 19.22.01 BiVO Interfaces Reprinted from Liu, G., Eichhorn, J., Jiang, C.-M., Scott, M., Hess, L., Gregoire, J., Haber, J., Sharp, I., Toma, F. Interface engineering for light-driven water oxidation: Unravelling the passivating and catalytic mechanism in BiVO4 overlayers. Sustainable Energy Fuels, DOI: 10.1039/C8SE00473K (2018) Schematic illustration of integrated BiVO4/Co0.4Fe0.1Ce0.5Ox/Ni0.8Fe0.2Ox photoanode. Ni0.8Fe0.2Ox catalyst was deposited atop to utilize surface-reaching holes that were collected by Co0.4Fe0.1Ce0.5Ox overlayer from BiVO4 light absorber for water oxidation. https://solarfuelshub.org/192201-bivo-interfaces-2 daily 0.75 2019-01-22 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c477e484d7a9ca6362bd48c/1548189288958/10.1021-jacs.7b12028Figure1.jpg 19.22.01 Perovskites Reprinted from Wang, L., Xiao, H., Cheng, T., Li, Y., Goddard, W. A. Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic–Inorganic Perovskites. Journal of the American Chemical Society, DOI: 10.1021/jacs.7b12028 (2018). Four possible reaction pathways for photocatalytic H2 generation on the MAPbI3 surface. The upper figure illustrates which H precursors form the H2 product, whereas the lower figure shows the structural model and origins of reactants. The two purple balls are the doped potassium atoms. https://solarfuelshub.org/192301-vapor-fed-cells daily 0.75 2019-01-24 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c4a063caa4a992e801479a2/1548435893835/J.+Electrochem.+Soc.+2019+Figure10. 19.23.01 Vapor fed cells Reprinted from Kistler, T., Larson, D., Walczack, K., Agbo, P., Sharp, I., Weber, A., Danilovic, N. Integrated Membrane-Electrode-Assembly Photoelectrochemical Cell under Various Feed Conditions for Solar Water Splitting. J. Electrochem. Soc., 166(5), H3020-H3028, DOI: 10.1149/2.0041905jes (2018) Cell operation with vapor feed and a barrier layer. (a) First 100 hours of durability test with anode vapor feed only, STH efficiency plotted as a function of time shows durable performance with fluctuations due to hydration/dehydration cycles of the membrane. (b) Diurnal cycling performed with dual vapor feed after 122 hours of steady state testing at 1 sun. The STH output was largely not affected during the cycles which indicated the durability of the cell. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c4a05888a922d0603f8e9fc/1548435893833/J.+Electrochem.+Soc.+2019+Figure+1 19.23.01 Vapor fed cells Reprinted from Kistler, T., Larson, D., Walczack, K., Agbo, P., Sharp, I., Weber, A., Danilovic, N. Integrated Membrane-Electrode-Assembly Photoelectrochemical Cell under Various Feed Conditions for Solar Water Splitting. J. Electrochem. Soc., 166(5), H3020-H3028, DOI: 10.1149/2.0041905jes (2018) Vapor (liquid) PEC test bed in two different configurations: a) PV sitting in the cathode compartment (photocathode); b) PV sitting in the anode compartment (photoanode). https://solarfuelshub.org/192501-waterpolymer daily 0.75 2019-01-25 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c4b458e42bfc152fbdb8fa6/1548700910684/Water_PNAS_2019_Goddard.png 19.25.01 WaterPolymer Reprinted from Naserifar, S. and Goddard, W. A. Liquid water is a dynamic polydisperse branched polymer. Proceedings of the National Academy of Sciences, DOI: https://doi.org/10.1073/pnas.1817383116 (2019) Snapshot of water at room temperature showing its polymer nature. The strong hydrogen bonds are represented by black lines. This example has 15 branches with a longest single chain of 39 waters and a total of 216 molecules. https://solarfuelshub.org/192801-embeddingmethods daily 0.75 2019-01-28 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c4f501a7ba7fc1bbd66026f/1549302658557/10.1063-1.5050533Figure3.jpg 19.28.01 EmbeddingMethods Reprinted from Welborn, M., Manby, F., Miller, T. Even-handed subsystem selection in projection-based embedding. The Journal of Chemical Physics, 149, 144101, DOI: https://doi.org/10.1063/1.5050533 (2018) Embedding calculations on the formation of a hydrogen bond between a cobalt aminopyridine complex and a bound CO2 molecule. (a) Reactant, transition state, and product geometries illustrated with opaque subsystem A atoms and transparent subsystem B atoms. Two views are shown for each geometry. (b) B3LYP, PBE, and PBE-in-B3LYP energy profiles, with three methods of LMO selection for the last. (c) Energy profiles from MRCI embedded in B3LYP and in PBE using even-handed LMO selection. All curves are referenced to an energy of zero at the reactant geometry. The number of occupied LMOs in subsystem A is given in parentheses (out of 121 total). https://solarfuelshub.org/frank-abildpedersen daily 0.75 2019-02-12 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c521fa7352f53324a56ca5e/1548885944388/JCAPAbildPedersen.png Frank AbildPedersen https://solarfuelshub.org/190402-newphotocathodes daily 0.75 2019-02-04 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c587cc79140b749f5a468da/1556734988296/NatureComm_Fig1.png 19.04.02 NewPhotocathodes Reprinted from Singh, A., Montoya, J., Gregoire, J., Persson, K. Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery. Nature Communications, 10, 443, DOI: https://doi.org/10.1038/s41467-019-08356-1 (2019) A schematic of photocatalytic reduction of CO2 to chemical fuels. Light of sufficient energy can excite electrons across the bandgap of a photocatalyst which can be used to drive the reaction of CO2 with hydrogen ions to several closely competing products. At a neutral pH the potential required for converting to each product is noted. The potential for H+/H2 at this pH is −4.03 eV with respect to the vacuum level. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5c587d40085229a6fe66fe30/1556734988298/NatureComm_Fig2 19.04.02 NewPhotocathodes Reprinted from Singh, A., Montoya, J., Gregoire, J., Persson, K. Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery. Nature Communications, 10, 443, DOI: https://doi.org/10.1038/s41467-019-08356-1 (2019) The selection criteria, as well as the number of materials which satisfy the criterion, are shown for each tier. Note that less than 5% of the semiconductors from tier 2 make it through tier 3, highlighting that very few semiconductors are water-stable at the reducing conditions needed for CO2 reduction. The photocathode materials identified by the tiered computational screening include 9 materials previously reported as CO2 photocathodes, as well as a discovery of 39 new candidate photocathodes. https://solarfuelshub.org/catalysis-hub daily 0.75 2019-04-17 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5cb74f829b747a0464ce3710/1555517714450/Catalysis_hub.png Catalysis Hub https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5cb74e9fb208fc3282d2e8b6/1447952100178/%C2%A9bobpaz.com0121.JPG Catalysis Hub https://solarfuelshub.org/materials-experiment-and-analysis-database daily 0.75 2019-04-17 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5cb752bce4966b119b23e0c5/1555518209362/MEAD+HTE.JPG Materials Experiment and Analysis Database https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5cb75112e2c483c815241eaf/1447952100178/%C2%A9bobpaz.com0121.JPG Materials Experiment and Analysis Database https://solarfuelshub.org/190501-technoeconomic-analysis daily 0.75 2019-05-01 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5cc9e5dbeb39312dd13b9790/1570045375122/CO2+Analysis+1+Science+DeLuna+etal.jpg 19.05.01 Technoeconomic Analysis Reprinted from De Luna, P., Hahn, C., Higgins, D., Jaffer, S., Jaramillo, T., Sargent, E. What would it take for renewably powered electrosynthesis to displace petrochemical processes? Science, 364 (6438), DOI: 10.1126/science.aav3506 (2019). Reduction of CO2 using renewably sourced electricity could transform waste CO2 emissions into commodity chemical feedstocks or fuels. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5cc9e71a104c7b9bef7ce321/1570045375126/CO2+Analysis+3+Science+DeLunaetal.jpg 19.05.01 Technoeconomic Analysis Reprinted from De Luna, P., Hahn, C., Higgins, D., Jaffer, S., Jaramillo, T., Sargent, E. What would it take for renewably powered electrosynthesis to displace petrochemical processes? Science, 364 (6438), DOI: 10.1126/science.aav3506 (2019). (A) Market size and total emissions reductions of ethylene (58), ethanol (102), carbon monoxide (103), and formic acid (104). (B to E) Carbon emissions assessment of (B) formic acid, (C) carbon monoxide, (D) ethylene, and (E) ethanol. We assume a plant capacity of 500 MW, global warming potential (GWP) of formic acid and carbon monoxide = 1 kg CO2/kg product, and GWP of ethylene and ethanol = 5.75 kg CO2/kg product. Emissions reductions are calculated as a product of global production and GWP. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5cc9e658ec212dac9b16dd17/1570045375119/CO2+Analysis+2+Science+DeLuna+etal.jpg 19.05.01 Technoeconomic Analysis Reprinted from De Luna, P., Hahn, C., Higgins, D., Jaffer, S., Jaramillo, T., Sargent, E. What would it take for renewably powered electrosynthesis to displace petrochemical processes? Science, 364 (6438), DOI: 10.1126/science.aav3506 (2019). The graphs show technoeconomic analyses of hydrogen, carbon monoxide, ethanol, and ethylene costs as a function of electrolyzer energy conversion efficiency and electricity costs. The area above the white dashed line in lighter color indicates profitable production costs based on average global prices. https://solarfuelshub.org/191002-electrolyte-cations-in-co2rr daily 0.75 2019-10-02 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5d94ff4767c1580af356e458/1570054215374/Ringe+et+al+EES+%282019%29+Schematic+illustration.gif 19.10.02 Electrolyte Cations in CO2RR Reprinted from Ringe, S., Clark, E., Resasco, J., Walton, A., Seger, B., Bell, A., Chan, K. Understanding cation effects in electrochemical CO2 reduction. Energy Environ. Sci., DOI: 10.1039/C9EE01341E (2019). Schematic illustration of our multi-scale modeling approach to model cation effects on field-driven electrocatalysis. The process of surface charge generation as a function of potential (left panel) is simulated by a 1D-continuum electrostatic description of the electrolyte. The ion-size modified Poisson–Boltzmann approach (MPB) enables us to model the effect of ion size on the generated surface charge at a fixed potential. Surface charge density dependent reaction energetics are obtained from charge-dependent DFT calculations of the rate-limiting species (right panel). Combining the results via interpolation, we obtain the catalytic activity or current density as a function of cation size and potential of zero charge at fixed applied potential. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5d95005fc2f52d3254e5dda0/1570054215376/Ringe+et+al+EES+%282019%29+Illustration.gif 19.10.02 Electrolyte Cations in CO2RR Reprinted from Ringe, S., Clark, E., Resasco, J., Walton, A., Seger, B., Bell, A., Chan, K. Understanding cation effects in electrochemical CO2 reduction. Energy Environ. Sci., DOI: 10.1039/C9EE01341E (2019). Illustration of the origin of cation effects in field-driven electrocatalysis as suggested by this work. Repulsive interactions between hydrated cations at the outer Helmholtz plane reduce the local concentration of cations, the surface charge density σ (depicted by the red-colored region) and the electric double layer field. The diffuse layer that is explicitly modeled by the MPB model is depicted as well as the Helmholtz gap capacitance region and the interfacial ion diameter determined in this work. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5d9500b3add27716ad9dfe8c/1570054215379/Ringe+et+al+EES+%282019%29+Current+Density.gif 19.10.02 Electrolyte Cations in CO2RR Reprinted from Ringe, S., Clark, E., Resasco, J., Walton, A., Seger, B., Bell, A., Chan, K. Understanding cation effects in electrochemical CO2 reduction. Energy Environ. Sci., DOI: 10.1039/C9EE01341E (2019). Partial current density of C2 products (ethanol and ethylene) at Cu(111) and Cu(100) at −1 V vs. RHE for different cations normalized to the C2 current density in the Li+ case. Filled circles represent the experimental data points, solid lines the theoretical prediction. https://solarfuelshub.org/191002-organic-additives daily 0.75 2019-10-23 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5db0ba6db93a440d6625abc3/1581710662277/Thevenon_AngewChem2019_Figure1.png 19.10.02 Organic Additives Nanostructured Cu surface stabilized by an organic coating for an enhanced selectivity for C≥2 products in CO2R. https://solarfuelshub.org/100214-co2rr-19percent daily 0.75 2020-02-14 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5e4700288934db2c06eba67c/1581711424071/ACS+Energy+Letters+Figure+2.jpg 20.02.14 CO2RR 19percent Reprinted from Cheng, W.-H., et. al, CO2 Reduction to CO with 19% Efficiency in a Solar-Driven Gas Diffusion Electrode Flow Cell under Outdoor Solar Illumination. ACS Energy Lett., DOI: 10.1021/acsenergylett.9b02576 (2020). Light driven PV-GDE measurement (APV = AGDE = 0.31 cm2). (a) Illustration of wire connection between the triple-junction cell and GDE cell. (b) J–U characteristic of Ni anode, solar cell with Ni anode, and Ag-NP gas diffusion cathode under 1 Sun. (c) Current, GDE potential vs RHE, and cell voltage measurement over 20 h duration. (d) Corresponding CO Faradaic efficiency and solar-to-fuel efficiency over the same 20 h duration. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5e4700ac11f63a54cc7e6f41/1581711559682/ACS+Energy+Letters+Figure+3.jpg 20.02.14 CO2RR 19percent Reprinted from Cheng, W.-H., et. al, CO2 Reduction to CO with 19% Efficiency in a Solar-Driven Gas Diffusion Electrode Flow Cell under Outdoor Solar Illumination. ACS Energy Lett., DOI: 10.1021/acsenergylett.9b02576 (2020). Outdoor assessments of solar-driven PV-GDE in Pasadena, CA (APV = AGDE = 0.31 cm2). The solar irradiance was monitored with a calibrated silicon photodiode. Operating current density J (= JGDE = JPV), cell voltage Ucell, GDE potential UGDE vs RHE, CO Faradaic efficiency fFE,CO, and solar-to-fuel efficiency ηSTF were recorded for a 24 h day cycle. https://solarfuelshub.org/2020-solar-fuels-science-meeting daily 0.75 2020-08-11 https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed5a4efcbaf66e2eabaf0c/5eed5a4e2c03d478b1ef1912/1595016708922/John%2BGregoire%2B2020%2BSceince%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed5a4efcbaf66e2eabaf0c/5eed5a7381d2d701901c22bc/1595016708927/Oyinkansola%2BRomiluyi%2B2020%2BSceince%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed5a4efcbaf66e2eabaf0c/5eed5aa965bcb67be34960ca/1595016708931/Shane%2BArdo%2B2020%2BScience%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed5a4efcbaf66e2eabaf0c/5eed5ad1925fa10e002b25f8/1595016708935/Jason%2BCooper%2B2020%2BSceince%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed574dabc5fc675828b8d9/5eed574db72d7200830de8ac/1595016708900/Jeff%2BNeaton%2B2020%2BSceince%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed574dabc5fc675828b8d9/5eed577feed4dc2fc7c7b92b/1595016708907/Francesca%2BToma%2B2020%2BSceince%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed574dabc5fc675828b8d9/5eed57ab52b9c80b437eb92b/1595016708910/Chris%2BHahn%2B2020%2BSceince%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed574dabc5fc675828b8d9/5eed57d5fcbaf66e2eab74c4/1595016708914/Theo%2BAgapie%2B2020%2BSceince%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed574dabc5fc675828b8d9/5eed57f44bae2f3b60c5bcfd/1595016708918/Alan%2BLanders%2B2020%2BScience%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f1b7cdb7982b27e05c7a573/5f1b7cdb4c3ccd4dea35ccd5/1595637490335/Video+Cover+Key+Note_TJ.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f1b7cdb7982b27e05c7a573/5f1b7cec7982b27e05c7a6cf/1595637039997/Video+Cover+Key+Note_JMG.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f1b7cdb7982b27e05c7a573/5f1b7cfa86ffed423fdb9336/1595637039996/Video+Cover+Key+Note_SB.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f122d9693f1fa4e51a80b64/1595377865566/ 2020 Solar Fuels Science Meeting - Electrochemical Extraction and Conversion of CO2 from Seawater Digdaya et al. In this poster, we demonstrate the proof-of concept system that can provide a unique technological pathway for CO2 capture and conversion using electrochemical processes. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1233ddafeccb5a33c69a34/1595377865835/ 2020 Solar Fuels Science Meeting - Molecular tuning of Cu electrodes promotes CO2-to-ethylene electroconversion Thevenon et al. The highly selective generation of economically desirable products such as ethylene (C2H4) fromthe carbon dioxide reduction reaction (CO2RR) remains a challenge. Here we present a molecular tuning strategy - the functionalization of the surface of electrocatalysts with organic films - that promotes the CO2RR to ethylene conversion.We report the triple role of a simple N-substituted additives: first by forming nanocubes by corrosion of the copper surface; secondly, by stabilizing them during catalysis by forming a protective organic layer; and finally by promoting the formation of C≥2 products. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f125ac453e1fc01a9c3b956/1595377915322/ 2020 Solar Fuels Science Meeting - Hydrogen Evolution Reaction Suppression on Ag Electrodes via Molecular Films for Highly Selective CO2 to CO Reduction Rosas et al. The carbon dioxide reduction reaction (CO2RR) in aqueous electrolytes suffers from efficiency loss due to the competitive hydrogen evolution reaction (HER). Developing efficient methods to suppress HER is a crucial step toward sustainable CO2 utilization. Herein, we report the selective conversion of CO2 to CO on planar silver electrodes with faradaic efficiencies >99% using simple pyridinium-based molecular additives. The formation of an organic film was detected on the surface of the Ag electrode. Electrochemical kinetic data suggest that HER is selectively inhibited by the growth of such hydrophobic organic layer that limits proton but not CO2 mass transport. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f125bb51905f2363696c74b/1595377866137/ 2020 Solar Fuels Science Meeting - Permeation through polymeric membranes far from steady state Soniat et al. Solar fuels generators operate under non-steady state conditions, however the permeability of the membranes used in them is represented using solubility and diffusivities obtained as fitting parameters from steady state measurements. Our work examines fundamental material properties and processes in order to build a model of membrane permeation from physical chemistry that is realistic, valid at all times, and predictive for both steady state and non-steady state conditions. The multiscale reaction – diffusion glassy polymers, which examines the influence of the rigidity of the matrix when the solutes only interact weakly, and of methanol through Nafion, which examines a system that characterized by strong interactions. Permeation in all 3 systems is characterized by real-time polymeric matrix responses as the permeants are absorbed. This indicates that simple descriptions of membranes used in solar fuels generator models may not be sufficiently detailed to predict performance during the diurnal cycle, and that new studies of time-dependent polymer-solute interactions would be valuable. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f125cbc65d7c723e0110185/1595377867076/ 2020 Solar Fuels Science Meeting - Computational Screening and Adsorption Analysis of Potential CO2 Reduction Photocatalysts Buarque et al. A screening procedure using density functional theory (DFT) was devised to select promising materials for the CO2 reduction reaction (CO2RR) from the Materials Project (MP) database. Criteria such as aqueous and thermodynamic stability, computational cost, and photochemical suitability were considered. The selected materials are further investigated using a high-throughput workflow for generating adsorption data for semiconductor surfaces. By considering species relevant to the CO2RR as adsorbates, the descriptors computed by the workflow offer additional insight into the photocatalytic performance of the researched materials, making this approach a powerful materials discovery tool. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f125da006c749002b3ae5db/1595377866792/ 2020 Solar Fuels Science Meeting - Directly Track Carrier Transport in Interfaces and Chemical Reactions by First principle Zheng et al. The lack of first-principle's methods to directly reveal the processes of carrier transfers makes it challenging to understand the fundamentals of electrochemical systems. By using the recently developed non-adiabatic molecular dynamics (NA-MD) and real-time time-dependent density functional theory (rt-TDDFT), we illustrate the full profiles of hot carrier cooling in interfacial systems and explore the significance of non-adiabaticity (NA) in reactions. The Schottky barriers and device design strategy could strongly suppress the back-transfer and enhance charge separation. By using one step of CO2 reaction as an example, we find that conventional ground-state methods calculated reaction barriers could be underestimated. Moreover, we are developing new methodologies to expand current NA-MD and TDDFT capability. By including many-body effects, exciton dynamics in low-dimensional materials can be studied by first-principle. Molecular damage under solvent is also explored with wavefunction collapsing method. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f125e701905f23636970b76/1595377866656/ 2020 Solar Fuels Science Meeting - Highly Active and Stable NiCoIr Oxyhydroxides for Electrochemical Oxygen Evolution Reaction Shin et al. It is essential to develop efficient and durable electrocatalysts for oxygen evolution reaction (OER) to achieve practical application of fuel production technologies from water. Herein, we report a design strategy for a catalyst that exhibits excellent catalytic activity and durability for OER, using mostly non-noble metal based materials. We synthesized Ir-modified NiCo oxyhydroxide (NCI) nanosheets with various concentrations of Ir using a photodeposition method. This synthesis results in deposition of catalyst layers with uniform and large catalytic active area, leading to enhanced catalytic activity. Based on structural, electrochemical analysis and density functional theory calculations, we found that the most efficient OER activity is observed from the NCI-8 nanosheets in which 8% Ir and 46% Co play essential bifunctional roles in stabilizing the key O radical intermediate on Ir and promoting the O-O bond coupling on Co, respectively. In addition, NCI-8 shows significant stable performance for 70 hours in alkaline media. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1262dedd58e356f23d65ad/1595377866691/ 2020 Solar Fuels Science Meeting - In Situ ATR–SEIRAS of CO2 Reduction at a Plasmonic Silver Cathode Corson et al. Illumination of a voltage-biased plasmonic silver cathode during carbon dioxide reduction results in a suppression of the hydrogen evolution reaction while enhancing carbon dioxide reduction. This effect has been shown to be photonic rather than thermal, but the exact plasmonic mechanism is unknown. Here, we conduct an in situ ATR−SEIRAS (attenuated total reflectance−surface-enhanced infrared absorption spectroscopy) study of a sputtered thin film silver cathode on a germanium ATR crystal in carbon dioxide-saturated 0.1 M potassium bicarbonate over a range of potentials under both dark and illuminated conditions to elucidate the nature of this plasmonic enhancement. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f12640c6630d43aa1550e03/1595377866732/ 2020 Solar Fuels Science Meeting - AP-XPS Studies on the Initial Stage of the CO2 Reduction Reaction on Metal Catalyst Surfaces Ye et al. X-ray techniques play an important role for gaining the fundamental understanding needed to tailor novel catalysts for CO2 reduction reaction (CO2RR), by providing chemical and structural information of catalytic surfaces. We have utilized surface-sensitive soft X-ray techniques to investigate the interaction of metal catalytic surfaces with electrolytes and/or gases (H2O and/or CO2) under in situ/operando conditions at the Advanced Light Source (ALS). This poster reports our work on AP-XPS for studying (i) CO2 adsorption on Cu and Ag surfaces to understand the initial atomic level events for CO2 electroreduction on the metal catalysts, (ii) CO2 adsorption on Ag/Cu alloys to provide the basis for developing improved catalysts electrolyte/solid catalytic surfaces. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1264d62605dd0a8c6460a2/1595375932148/ 2020 Solar Fuels Science Meeting - Towards High Solar to Fuel Efficiency Cheng et al. We demonstrated high solar-to-H2 efficiency in PEC devices, consisting of a III-V based tandem light absorber and RuOx/Rh NP catalysts for OER and HER. Minimizing parasitic light absorption and reflection losses with favorable band alignment further reduces the efficiency gap to the theoretical limit. We also developed a solar-driven CO2 reduction device using a gas diffusion electrode (GDE) with Ag nanoparticle catalyst directly powered by a III-V based triple junction solar cell. Device geometry was studied to extend the operation stability. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f12659d65d7c723e011c5a1/1595377866332/ 2020 Solar Fuels Science Meeting - Investigation of Structure-Transport Relationships of an Anion- Exchange Membrane Platform for CO2 Reduction Devices Dischinger et al. The membrane is essential to maintaining efficiency within the photoelectrochemical cell because it mediates the transport of both CO2 reduction products and charge carriers. A better understanding of the physicochemical properties that mediate transport in these materials as they relate to performance in membrane-electrode assembly (MEA) type devices is needed. Herein, we modulated the structure of anion-exchange membranes (AEMs) by controlling the synthesis of the polymer platform, which consists of a poly(phenylene oxide) (PPO) backbone and cationic imidazolium pendant groups. The changes in structure were correlated to the transport performance relevant to artificial photosynthesis devices. These studies revealed a tradeoff in the transport properties desirable for artificial photosynthesis: materials demonstrating high charger-carrier transport of also demonstrated high transport of reduction products. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f12672169ed3b290e2fb61e/1595377866808/ 2020 Solar Fuels Science Meeting - Investigation of the Interfacial Energetics of Electrolyte/Metal/a-TiO2/Si interfaces Richter et al. Photoelectrochemical cells based on semiconductor-liquid interfaces provide a theoretically ideal structure for converting solar photons into electricity or chemical fuels. Unfortunately, the stability of the photoelectrodes is a major impediment to the realization of deployable devices. Recently semiconductor photoelectrodes stabilized with TiO2 coatings have show 1000’s of hours of stability and the ability to conduct charge between the semiconductor and the solution. Solid-state electrical, photoelectrochemical, and photoelectron spectroscopic techniques have been used to characterize the behavior, conduction, and electronic structure of interfaces between n-Si, n+-Si, or p+-Si and TiO2. X-ray photoelectron spectroscopic data allowed formulation of the energy band-diagrams for the n-Si/TiO2, n+-Si/TiO2, and p+-Si/TiO2 interfaces. Operando Ambient Pressure X-ray photoelectron spectroscopy investigations provided quantitative understanding of the energy bands the the parameters what make these photoelectrochemical conduction. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f12687e2605dd0a8c64bb19/1595377866428/ 2020 Solar Fuels Science Meeting - JCAP-Caltech Surface Science Lab: ECSSA Journey from Whiteboard to Installation to Experiments Cummins et al. The design, assembly, and operational considerations of a multi-technique interfacial physics instrument are described, highlighting the integration of traditional electrochemical methods with modern surface spectroscopic and preparative techniques. The instrument, referred to as ECSSA (Electrochemical Surface Science Apparatus), is a central tool in the experimental approach of the surface science laboratory at JCAP-Caltech. The principal function of the ECSSA is to provide a platform for the non-traditional, atomic-level approach to the study of CO2R heterogeneous electrocatalysts. The interrogation protocol is based on the detailed examination of well-defined model catalyst systems before, during, and after precisely controlled reaction conditions.The complementarity of EC-CSA with the seriatim module of operando tools developed separately bridges the pressure and materials gap in the investigation of model and “real world” electrocatalysts. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f126a5f6de6b21f32ecf4a7/1595361180434/ 2020 Solar Fuels Science Meeting - A New Paradigm for CO2 Capture and Conversion Systems Welch et al. Designing a complete system to capture CO2 from the air and transform it into valuable chemicals is of utmost importance for mitigating climate change. The processes of CO2 sequestration, CO2 transformation, and product separation all require significant energy inputs - therefore devising a system that simultaneously minimizes all of these steps is challenging. To date, a variety of CO2 sequestration and/or conversion systems have been built targeting these individual aspects. Here we propose a new paradigm for designing CO2 capture and conversion systems: (i) formation of bicarbonates/carbonates through dissolution of CO2 into basic solutions; followed by (ii) electrochemical reduction; and (iii) transformation into valuable chemicals via industrial processes. Unlike traditional systems in which gaseous CO2 reacts with a catalyst, our design focuses on the transformation of bicarbonate or carbonate ions from solution which offers several advantages. First, the CO2 sequestration from the atmosphere does not require an energy intensive heating step to recover gaseous CO2 for later transformation, and 75% of the CO2 is removed on the first pass. Second, by transforming bicarbonate/carbonate ions, the process avoids any energy intensive CO2 compression and allows for significantly higher conversion percentages. Taken together, we anticipate significant reductions in overall energy consumption can be achieved by focusing attention on the conversion of carbonate/bicarbonate ions instead of gaseous CO2. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f126de406c749002b3c66cb/1595377866486/ 2020 Solar Fuels Science Meeting - An Electrochemical Surface Science Perspective of Operando Structure-Activity-Selectivity Correlations in Electrocatalysis Kim et al. Electrocatalysis – the action of a heterogeneous catalyst under electrochemical conditions – is a surface-mediated process. Activity and selectivity are dependent upon the composition and the crystallographic structure of the electrode surface, the nature of the reactant-catalyst interactions, and the applied electrode potential. The surface science approach to electrocatalysis entails the scrutiny of surfaces with well-defined structure and composition before, during, and after the reaction of interest so that unambiguous correlations can be drawn. The merits of the often slow and invariably rigorous electrochemical surface science protocols are showcased herein for CO2 reduction studies. Systematic investigations are built upon copper, the sole monometallic electrocatalyst for the production of a variety of energy-rich molecules. The development and the seriatim implementation of operando tools have led to the discovery of (i) the potential-driven surface reconstruction of polycrystalline Cu into a (100)-terminated surface; (ii) the relative stability of the low-index facets of Cu; (iii) the atomic details of the chemisorption of CO on Cu(100) under different electrolytic environments; and (iv) the specific surface structure selective for the formation of ethanol, C2H5OH, in alkaline medium. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f126efdc577e71b51bc310c/1595360922108/ 2020 Solar Fuels Science Meeting - Photoelectrochemical Hydrogen Evolution from Water Vapor for 1000 Hours at 14% Efficiency Kistler et al. The development of a fully-integrated, photoelectrochemical (PEC) device coupling water oxidation to hydrogen evolution using a III-V triple-junction photovoltaic (PV) embedded in a Nafion membrane is reported. This architecture is genuinely monolithic, with wireless catalyst integration being achieved via compression of metal sputter-coated, carbon electrodes against the front and back PV contacts. The resulting MEA-type, sandwich structure minimizes the path length for proton conduction through the membrane ionomer, while simultaneously preventing PV light attenuation by the catalyst layer, a common issue for monolithic PEC structures. Solar illumination of this construct, when operating with a water vapor feed, yields a stable solar-to-hydrogen efficiency for more than 1000 hours, peaking at 14%. The placement of an electrical shunt between the PV and the cathode catalyst layer allows the measurement of electrical current and calculation of faradaic efficiencies throughout the stability experiment. Concurrent logging of the operating voltage permits the deconvolution of performance losses caused either by PV shading due to condensation or cell dehydration, which can be used to automatically adjust the operating conditions such as the feed gas humidity. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f12712b02f2db60860f77f6/1595377866882/ 2020 Solar Fuels Science Meeting - Tuning Distribution of Products Obtained by Pulsed Electrochemical CO2 Reduction on Cu Catalyst Kim et al. Pulsed electrolysis can minimize hydrogen evolution and maximize C2+ production even though it is consisting of potentials incapable of surface reconstruction of Cu catalyst. The temporal analysis using differential electrochemical mass spectroscopy (DEMS) reveals that product concentrations near the cathode stays in phase at the initial but out of phase with extended time, increasing the concentration of C2H4 at the expense of CO and H2. We attribute these trends to an increased ratio of adsorbed CO to H on the Cu surface. Simulation of pulsed electrolysis also shows that the local concentration of CO2 near the cathode builds up during anodic period that allows electrolysis with a higherCO2 concentration during the cathodic period than could be achieved for static electrolysis. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1272b9b55f4c08512572cf/1595377865810/ 2020 Solar Fuels Science Meeting - Understanding Multi-Ion Transport Mechanisms in Bipolar Membranes Bui et al. A continuum model of multi-ion transport in a bipolar membrane (BPM) is developed and fit to experimental data. Specifically, concentration profiles are determined for all ionic species, and the importance of a water dissociation catalyst is demonstrated. The model describes internal concentration polarization and co- and counter-ion crossover in BPMs, determining the mode of transport for ions within the BPM and revealing the significance of ion crossover when operated with pH gradients relevant to electrolysis. Finally, a sensitivity analysis reveals that BPMs can be improved substantially by use of thinner dissociation catalysts, modulating the thickness of the BPM to control salt ion crossover, and increasing the ion-exchange capacity of the ion-exchange layers in order to amplify the water dissociation kinetics at the interface. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1275b2ab69e036dcabb92a/1595377866315/ 2020 Solar Fuels Science Meeting - Electrode Potential, pH and Bimetallic effects on Selectivity of Electrochemical Carbon Monoxide Reduction Wang et al. In this work, low and high surface area polycrystalline Cu (pc-Cu), and bimetallic CuAg electrodes are investigated for carbon monoxide reduction (COR) under alkaline conditions. By comparing the CO2R on pc-Cu at pH 7 to the COR on pc- Cu at pH 13, it is clear that there is a large positive shift in the overpotential for C–C coupled products under CO reduction conditions, which we conclude is primarily the result of a pH effect. Further analysis of the reaction products reveals common trends in selectivity that indicate both the production of oxygenates and longer carbon chains are favored at lower overpotentials. These selectivity trends are generalized by comparing the results on planar Cu to high surface area Cu catalysts, such as our novel Cu flower nanomaterial, which are able to achieve high oxygenate selectivity by operating at the same geometric current density at lower overpotentials. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f12769d4330ca46049a0de2/1595377866476/ 2020 Solar Fuels Science Meeting - High Throughput Discovery and Optimization of Photo-Electrode Assemblies Haber et al. The development of efficient, stable photoelectrodes remain a primary materials challenge for solar fuels generation. The photoanode is needed to provide protons and electrons to the (photo)cathode, while development of a CO2RR-active photocathode provides opportunities to steer product selectivity, with both photoelectrodes providing energy gain for fuel formation. We demonstrate efficient high throughput evaluation of the performance of photoelectrode assemblies consisting of compositionally diverse metal oxide coatings on light absorbers, which reveals the critical role of effective surface passivation, and the inter-connected performance impacts of coating composition and loading, and electrolyte pH. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f127952debdda782966702d/1595377867075/ 2020 Solar Fuels Science Meeting - Sequential Cascade Electrocatalytic Conversion of Carbon Dioxide to C-C Coupled Products Ager et al. Cascade catalytic processes perform multi-step chemical transformations without isolating the intermediates. Here, we demonstrate a sequential cascade pathway to convert CO2 to C2+ hydrocarbons and oxygenates in a two-step electrocatalytic process using CO as the intermediate. CO2 to CO conversion is performed by using Ag and further conversion ofCO to C-C coupled products is performed with Cu.Two approaches are shown here: (a) Cascade conversion ofCO to C2+ oxygenates on microfabricated interdigitated Au and Cu electrodes; (b) Cascade reactor with convective transport of the reaction intermediate. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f127a4a342300196c790d14/1595377865577/ 2020 Solar Fuels Science Meeting - Approaches to Light-Driven CO2 Reduction Ager et al. In this poster, two approaches to light driven conversion of carbon dioxide to C2+ products are shown: (a) in a process analogous to natural photosynthesis, solar-driven reduction of carbon dioxide to hydrocarbon and oxygenate products is demonstrated with an overall efficiency exceeding 5%; and (b) solar-driven photocathode converts carbon dioxide to C 2 and C 3 products and has 20 day stability. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f12fa8155e4ba6ef20d0e92/1595377866248/ 2020 Solar Fuels Science Meeting - Performance of Selemion AMV in Solar Fuels Device Fouad et al. In membrane electrode assemblies, the membrane plays an important role as it allows the transport of charge-carrier ions while inhibiting that of CO2 reduction products in order to prevent re-oxidation reactions which compromise the device’s overall efficiency. When running the device in a mildly alkaline environment with a highly negative working potential, the production of liquid fuel hydrocarbons increases while production of hydrogen decreases. However, as the working potential becomes increasingly negative, device instability can also increase. The goal of this study is to develop an experimental approach that implements a highly negative working potential while maintaining a high and stable current density. Chronoamperometry (CA) was used to monitor device stability over time and potentiostatic electrochemical impedance spectroscopy (PEIS) was used to gauge the extent of membrane degradation. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f130025237a9f21bab5fd13/1595377866666/ 2020 Solar Fuels Science Meeting - Descriptors for C1 product selectivity in Electrochemical CO2R Tang et al. The conversion of CO2 back into chemical fuels via electricity involves very complex reaction mechanisms. In this study, we combine evidence from the experimental literature with a theoretical analysis of energetics to rationalize that not all reaction steps in the reduction of CO2 are concerted proton-electron transfer steps. This insight enables us to create a selectivity map for two-electron products (carbon monoxide (CO) and formate) on pure metal surfaces using only the CO and OH binding energies as descriptors. We find Cu to be uniquely capable of reducing CO2 to products beyond 2-electrons via the proposed COH pathway and we identify atomic carbon as the key component leading to the production of methane. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f130346237a9f21bab6415f/1595377866189/ 2020 Solar Fuels Science Meeting - Perspectives on Membranes for Solar Fuels Devices Miller et al. The development of robust membranes that govern fluxes of water, electrolyte ions, and half-reaction reactants and products throughout the microenvironment assembly comprising a solar fuels device is essential to the design of solar fuels devices. Critical science gaps in understanding how to achieve exquisite control of molecular and ionic transport in semipermeable soft matter must be bridged by embracing an interdisciplinary, crosscutting approach that leverages multi-physics modeling, material synthesis, advanced characterization, and system integration. A key outcome is to understand how to design highly selective, semipermeable soft matter capable of rapidly transporting charge-carrying electrolyte ions between electrodes, which supports high device current density, while simultaneously suppressing crossover of half-cell reduction products, which enhances device efficiency by minimizing parasitic re-oxidation. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1304de70c97841c3c3eb1b/1595377866580/ 2020 Solar Fuels Science Meeting - Ab initio charge transport and ultrafast carrier dynamics in semiconductors and oxides Zhou et al. We employ first-principles calculations to study charge transport and ultrafast carrier dynamics in semiconductors and oxides, focusing on the interactions between electrons and lattice vibrations (phonons). We developed a PERTURBO code to quantitatively predict intrinsic transport properties in materials from first-principles, which has been applied to computing mobility in complex materials, such as organic crystals, strongly anharmonic crystals, and oxides with strong electron-phonon coupling and polaron. We also carried out ab initio simulations of hot carrier relaxation in the presence of high electric field and coupled dynamics of electrons and phonons in semiconductors, which provides microscopic insight into the ultrafast processes in materials. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1306507b47154ceab2a066/1595377865926/ 2020 Solar Fuels Science Meeting - Correlating Oxidation State and Surface Area to Activity from Operando Studies of Copper CO Electroreduction Catalysts in a Gas-Fed Device Sullivan et al. Oxide-derived Cu catalysts exhibit a remarkable selectivity towards multi-carbon products for the electrochemical CO reduction reaction (CORR), but the exact role of oxide remains elusive for explaining the performance enhancements. Here, we used operando X-ray absorption spectroscopy (XAS) coupled with simultaneous measurements of catalyst activity and selectivity by gas chromatography (GC) to study the relationship between oxidation states of Cu-based catalysts and activity for ethylene (C2H4) production in a CO gas-fed cell. Ex-situ characterization from microscopic techniques suggests that the changes in C2H4 activity and selectivity may arise from a morphological transformation that evolves into a more active structure. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f13084480c8be6ffe9d956d/1595377866781/ 2020 Solar Fuels Science Meeting - Observation of intermediate stages during light-induced halide segregation in wide bandgap halide perovskites Babbe et al. Mixed halide perovskites sparked great research interest due to their outstanding optoelectronic properties, ease of fabrication and bandgap tunability. Within the ABX3 structure, especially the composition of the X-site is varied to tune the bandgap, mostly using iodide and bromide. Those mixed perovskites however suffer from phase instabilities under illumination in which microscopic clusters with high iodide content are formed and act as recombination centers. The key mechanism(s) underlying this halide segregation process are still debated. We investigated the influence of microstructure and in particular, grain size and heterogeneity, on this process for the archetype perovskite MAPb(I1.5,Br1.5). Our findings show that the segregation process occurs in three stages (not two as commonly reported) and starts with a flash formation of I-rich nano domains. The composition of those nano domains depends on the grain size due to the prevalent compositional fluctuations as well as the abundance of defect states at grain boundaries. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1353ff4b808c140f5a030c/1595377867037/ 2020 Solar Fuels Science Meeting - First-principles studies of photo(electro)catalysts Peterson et al. First-principles ab initio calculations are a powerful tool for understanding the electronic structure of photo(electro)catalyst materials for artificial photosynthesis. In collaboration with the Gregoire group we study the novel high-photovoltage photoanode n-type FeWO4 including its electronic structure and its hypothesized synthesis process. In collaboration with the Atwater group we also study MoS2(1-x)Se2x alloys for photo(electro)cathode applications, including a discussion of different crystal structure morphologies and their respective band edge alignment to CO2 reduction reaction potentials. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1355834b808c140f5a37f6/1595377866529/ 2020 Solar Fuels Science Meeting - Electrochemical Flow Reactor for Operando Attenuated Total Reflection Surface Enhanced Infrared Spectroscopy Acosta et al. An electrochemical flow reactor for operando attenuated total reflection infrared spectroscopy (ATR-IR) has been developed and tested. Gold catalyst thin films, exhibiting surface enhanced infrared absorption (SEIRA), are prepared on ATR silicon crystals as a model system to study the electrochemical CO2 reduction reaction (ECO2RR). Operando spectroscopy concurrent with product collection and electrolyte flow is done during ECO2RR at several potentials. Operando spectra shows a decrease in CO2 concentration and increase in pH near the catalyst surface with the application of more cathodic potentials. The effect of electrolyte flow on mass transport is explored experimentally and with 1D mass transport modeling; activity and selectivity for ECO2R are also compared to a reactor without flow. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1357ab0bbd2104ee233c2e/1595377866339/ 2020 Solar Fuels Science Meeting - Cost-effective Synthesis of Cu3N Photocathodes for Solar Energy Conversion Applications Ebaid et al. Converting sunlight into synthetic liquid solar fuels or electricity using photoelectrochemical (PEC) and photovoltaic (PV) routes, respectively, is a leading approach for addressing rising global energy demand. Cu3N is a promising earth-abundant photocathode material due to its ideal 1.8 eV bandgap, high absorption coefficient, and good charge carrier mobility; however, no synthesis strategies have yet been reported that demonstrate photoactive material. Here, by virtue of in-situ X-ray diffraction measurements during nitridation of metallic Cu films in a NH3:O2 atmosphere, we developed a new method of sequential heating/cooling cycles that significantly improved the crystal and microstructural qualities of Cu3N and yielded an appreciable photocurrent, for the first time. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f147dec80c8be6ffec0a42d/1595377865710/ 2020 Solar Fuels Science Meeting - Dynamic structural changes of Cu electrode under CO2 or CO reduction conditions from in-situ X-ray characterization Lee et al. We conducted a time-resolved operando study on the effect of oxidation states on carbon monoxide reduction reaction (CORR) performance by X-ray absorption spectroscopy (XAS) and online gas chromatography (GC), which allows simultaneous monitoring of chemical valence state and ethylene (C2H4) selectivity. In addition, we studied the changes in the valence state and crystallographic structure in the near-surface region of polycrystalline Cu thin-films under realistic CO2 reduction conditions by using an electrochemical flow cell that allows for in-situ grazing incidence XAS and XRD with improvedCO2 mass transfer. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f14805740592a3871a69de7/1595377865867/ 2020 Solar Fuels Science Meeting - Immobilized Electrocatalysts on Graphitic Supports Chan et al. Graphitic materials such as carbon nanotubes, and reduced graphene oxide offer a inexpensive, stable, porous, and conductive support for electrocatalysts. The graphitic support enables the electrocatalysts to turnover in an aqueous environment where it would have normally been limited by its insolubility. We are interested in studying the underlying mechanisms and characterize these electrocatalyst/graphitic hybrid electrodes. By immobilizing Ferrocene, a well-studied redox active species, we are able to determine that merely 12% of the Ferrocene is electroactive, which can be improved upon. Additionally, we found that the immobilized Ferrocene behaves as a freely diffusing species as described by the Randles- Sevcik equation. From cyclic voltammetry, we can see that these graphitic films cause a mass transport limitation to the surface, where ions are unable to rearrange quickly. SEM was performed to study the topography of these hybrid electrodes. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f14841106a2aa4123ef702c/1595377865776/ 2020 Solar Fuels Science Meeting - Electrochemical Synthesis of C3 Products in CO2RR Lin et al. In the present study, we managed to propose and assess the practical pathways of electrochemical CO2RR that lead to the formation of C3 intermediates on the Cu(100) surface. We applied a combination of quantum mechanics, statistical mechanics, and electrodynamics, and evaluated the Gibbs free energies for all products, intermediates, and transition states. In the near future, we will complete the downstream reaction pathways that end in the final C3 products[1] assuming negligible free energy barriers, and model the kinetics for the full reaction network. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f14858e2a4010553e90ceb7/1595377866415/ 2020 Solar Fuels Science Meeting - Measuring Intrinsic Membrane Permeability Using FTIR Beltran et al. Polymer electrolyte membranes (PEM) are an important component of artificial photosynthesis devices. Membrane permeability determines the transport of solutes between electrodes, which affects device efficiency. In order to measure membrane permeability, an in situ FTIR probe was used to measure the transport of methanol through a Nafion 1100 PEM. In order to collect accurate data, a baseline was defined. A 1-­point baseline was subject to significant instrument drift, but a 2-­point baseline improved the stability of absorbance measurements. Frequent collection of background spectra further suppressed residual instrument drift. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1488ad74141a7869872f7a/1595377866561/ 2020 Solar Fuels Science Meeting - Hybrid Combination of Quantum Mechanics with Quantum-based Polarizable Reactive Force Field for Large Scale Full Solvent Simulations of Electrocatalysis Chen et al. To develop new generations of electrocatalysts required for energy and environmental sustainability, we need the accuracy of full solvent QM (free energy barriers to 0.05 eV, onset potentials to 0.05 V) but for practical sized nanoparticles and catalysts (1000’s to millions of atoms). We report here a solution to this problem. We start with the RexPoN reactive force field that provides higher accuracy than DFT and combine it with QM to accurately include long-range interactions and polarization effects to enable reactive simulations with QM accuracy in the presence of solvent including 1000’s to millions of waters. Here we apply this RexPoN embedded QM (ReQM) to reactive simulations of electrocatalysis demonstrating that ReQM accurately replaces DFT water for computing the Raman frequencies of reaction intermediates during CO2 reduction to ethylene, with comparisons to operando electrocatalysis experiments and to full solvent QM calculations. https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f19f9dae51388691aba351f/1595537934520/Liu+et+al_2020+Solar+Fuels+Meeting_JCAP.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f1226e06de6b21f32e59c37/1595025120783/ 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5f120beb89e82f07608caabf/5f19f906574193229728ae22/1595537882849/Liu+et+al_2020+Solar+Fuels+Meeting_JCAP.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed519e7e265f37be94e692/5eed519e81d2d701901b388c/1595016708875/Alexis%2BBell%2B2020%2BScince%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed519e7e265f37be94e692/5eed51ea9447307c43723411/1595016708884/Harry%2BAtwater%2B2020%2BSceince%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed519e7e265f37be94e692/5eed522f1f802e670e1726d9/1595016708889/Joel%2BAger%2B2020%2BScience%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed519e7e265f37be94e692/5eed5265b72d7200830d5b01/1595016708893/Shannon%2BBoettcher%2B2020%2BScience%2BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/5eed519e7e265f37be94e692/5eed5287925fa10e002a3f15/1595016708896/Sophia-Haussener%252B2020%252BScience%252BMeeting.jpg 2020 Solar Fuels Science Meeting https://static1.squarespace.com/static/55ef6ab4e4b0d3cfe219f8d9/t/5ee50dd9fd12cf53ad3234f3/1447950462454/Hero+Image+%C2%A9bobpaz.com0082.JPG 2020 Solar Fuels Science Meeting https://solarfuelshub.org/2020-solar-fuels-science-meeting-posters-page daily 0.75 2020-07-22 https://solarfuelshub.org/2020-solar-fuels-science-meeting-key-note-presentations daily 0.75 2020-07-24 https://solarfuelshub.org/new-page daily 0.75 2020-08-07 https://solarfuelshub.org/new-page-1 daily 0.75 2020-08-08