In the largest photocathode search to date (i.e., starting with 68,860 candidate materials), the team identified 39 new photocathodes, which have never been experimentally tested before
Embedding methods for electronic structure can provide accurate description of chemical reactions at a reduced computational cost by treating different parts of chemical systems with a different levels of theory
Because of JCAP’s interest in developing new catalysts for using solar energy to convert water into fuels and to convert CO2 into organic materials and fuels, the Caltech team is developing a new force field theory that would match very accurately the full quantum mechanics description of water
Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic–Inorganic Perovskites
Investigation of reaction mechanism for explicit aqueous solvent quantum mechanics (QM) studies determining the energetics and reaction barriers for the photocatalytic hydrogen evolution reaction (HER) on CH3NH3PbI3 surface
Interface engineering for light-driven water oxidation: unravelling the passivating and catalytic mechanism in photoanodes
The complementary use of macroscopic photoelectrochemical measurements and nanoscale atomic force microscopy techniques provide foundational knowledge of interface engineering in integrated photoactive materials for solar fuel production
Through combinatorial exploration of composition space, highly absorbing films containing the FeWO4 phase were discovered, exhibiting a sub-2 eV band gap, operational stability, and high photovoltage
JCAP Researchers Joel Ager and Yanwei Lam discover copper has potential as a catalyst for turning CO2 into sustainable chemicals and fuels
Generative models learn data relationships that enable predictions in unexplored spaces, and this seminal demonstration in experimental materials science provides guidance on how to deploy machine learning for materials discovery
Vapor-fed reactors represent new paradigms for unprecedented control of local reaction conditions
By choice of electrolyte anions with a high pKa, product selectivity can be shifted from H2 and CH4 to C2 products.
Direct gas feed configurations, such as flow-through GDEs, provide a unique electrode structure for efficient and stable electrochemical reactions without mass transport limitations.
Combining high throughput experimentation with theory enabled discovery of a unique solar fuels photoanode with strong visible light absorption and remarkable stability.
Engineering Copper surfaces for the electrocatalytic conversion of CO2: Controlling selectivity toward oxygenates and hydrocarbons
In this study we control the surface structure of Cu thin-film catalysts to probe the relationship between active sites and catalytic activity for the electroreduction of CO2 to fuels and chemicals.
Combining Artificial Intelligence with Combinatorial X-ray Diffraction Enables Rapid Phase Mapping of New Materials
JCAP’s high-throughput team has partnered with computer scientists from Cornell University to develop a new method for rapid construction of phase diagrams using data from JCAP’s collaboration with Stanford Synchrotron Radiation Lightsource Laboratory.
New analysis provides insight into factors that govern photoelectrochemical device performance .
Proposed mechanism suggests that single-atom bimetallic alloys behave as a “one-pot” tandem catalysts, reducing CO2 to C1 hydrocarbon products.
JCAP researchers determined CO2RR reaction mechanisms from Quantum Mechanics free energy Calculations with Explicit water
Quantum Mechanics calculations with a realistic description of water were used to determine the mechanisms from free energy barriers of CO2RR providing an opportunity to use such calculations for designing new selective and active CO2RR catalysts.
JCAP Researchers successfully use combinatorial science to accelerate materials development for solar flues applications
JCAP’s high-throughput experimentation team together with scientists from SSRLdevelop a strategy to enable structure-property mapping of promising light absorbers.
Researchers assembled and characterized a device that under 1 Sun illumination operates in two electrolytes with different pHs and reduces CO2 to formate.
Defective TiO2 with high photoconductive gain for efficient and stable planar heterojunction perovskite solar cells
Long-term stability and high efficiency from planar heterojunction halide perovskites is enabled by addressing interfacial degradation and charge transfer resistance limitations.
JCAP researchers produced a review article on modeling and development of integrated solar-driven water-splitting devices
Self-passivation under operational conditions is observed for several copper vanadate photoanodes, demonstrating their viability for durable solar fuels devices
Density functional theory is used to study the reduction of CO2 and CO to hydrocarbons through a formyl pathway on alloys with an A3B composition
Electrocatalytic reduction of CO2 to highly reduced C2 and C1 products was accomplished on three different phases of nickel-gallium films at low overpotentials
Recent advances in understanding of hot carrier dynamics in chemical systems and solids for energy conversion and catalysis applications
Understanding the mechanisms and factors that govern plasmon energy conversion into hot carries is one of the first steps toward design of efficient materials that can harvest solar energy and catalyze CO2 conversion to fuels.
Efficient Solar-Driven Hydrogen-generating Device Featuring Protected Photoelectrochemical Assembly with Earth-abundant Catalysts
This work demonstrates that protection layers significantly improved the stability of efficient III-V tandem photoelectrodes, that produce thephotovoltage needed to sustain efficient, unassisted hydrogen production.
Photoanode Development Through Combinatorial Integration of mixed-metal Oxide Catalysts on Bismuth vanadate
High-throughput characterization can enable identification of integrated photoanodes assemblies and demonstrates importance of interface engineering
Assembly and Photocarrier Dynamics of Heterostructured Nanocomposite Photoanodes from Multicomponent Colloidal Nanocrystals
Finely-tailored complex materials were studied to demonstrate their functionality as promising light absorbers.
JCAP scientists are developing novel theoretical methods to predict the effect that solvents have on material properties - and consequently the photoelectrochemical performance - inside solar-fuels generators.
The study revealed variations in the photoelectrochemical performance due to microscopic terraces in p-WSe2 photocathodes.
The present experimental study used differential electrochemical mass spectrometry (DEMS) focused on product selectivity towards methanol to test the theoretical prediction of selective heterogeneous CO2 reduction to methanol by a bimetallic near-surface alloy.
JCAP Director Harry Atwater in conversation with the Electrochemical Society’s Executive Director Roque Calvo on the eve of the fifth international ECS Electrochemical Energy Summit.
Band Gap Tunability in Sb-Alloyed BiVO4 Quaternary Oxides as Visible-Light Absorbers for Solar Fuel Applications
A photoanode material was discovered using a synthetic approach that may aid in future material discovery.
JCAP Researchers Integrate Theory and Experiment to Discover Novel Photoanodes and Pave the Way for Materials-by-Design Techniques
JCAP’s high-throughput experimentation and theory teams develop a means for rapid identification of the most promising classes of photoelectrochemical materials.
Demonstration of a hydrogen-evolving Si-based photoelectrode that exhibits high photocurrent densities and catalytic activities, while using a high mass-loading of an earth-abundant electrocatalyst.
Multifunctional NiOx coatings enable the use of small-band-gap non-oxide semiconductors as photoanodes in integrated and efficient water-splitting systems.
p-Type Transparent Conducting Oxide/n-Type Semiconductor Heterojunctions for Efficient and Stable Solar Water Oxidation
A study of oxide-based protection and passivation layers designed to prevent corrosion in photoanodes.
Direct Observation of a Semiconductor/Liquid Junction by Operando X-Ray Photoelectron Spectroscopy (XPS)
Operando XPS is used to directly measure the positions of the electronic states of the electrode and the electrolyte.
Novel method for deposition of continuous, pinhole-free methylammonium trihalide perovskites with controlled composition and improved texture.
Reactively sputtered nickel oxide provides a transparent, catalytic, and conductive layer that stabilizes many efficient and technologically important semiconducting photoanodes.
JCAP worked closely with SLAC beamline scientists and the broader combinatorial materials science community to establish high-throughput X-ray experiments.
The role of iron in the performance of oxygen-evolving reaction catalysts was investigated using density-functional theory and beamline X-ray techniques.
Theoretical study combining plasmon modes with density functional theory to predict initial energy distribution of hot carriers in real metals.
An amorphous, atomic-layer-deposited (ALD) TiO2 coating shown to provide chemical protection, transparency to solar irradiation, and conductivity to holes on planar semiconductors has been extended to three-dimensionally structured Si microwire array devices.
Computational and Experimental Identification of an Earth-Abundant Light Absorber for Solar Water Splitting
Using a combination of experiment and theory, a complex oxide is identified to exhibit a band gap and band edges that are near optimal for photocatalytic water splitting.
Using high-throughput experimentation, microscopy, and synchrotron characterization, JCAP discovered a new oxygen-evolution-reaction catalyst.
Preliminary study of selective electrochemical 8e−/8H+ reduction of CO2 to methane.