Dr. Martin Head-Gordon is an electronic structure theorist who is known for development of linear scaling methods for performing density functional theory calculations, for new methods for calculating electronic excited states, and for advances in electron correlation methods, including the development of widely used density functionals and many-electron wavefunction theory.  He is one of the driving forces behind the Q-Chem quantum chemistry program.  Head-Gordon is a member of the National Academy of Sciences (2015), an American Chemical Society Fellow (2012), a member of the American Academy of Arts and Sciences (2011), and member of the International Academy of Quantum Molecular Sciences (2006).

Within JCAP, Martin Head-Gordon works in collaboration with experimentalists to unravel the mechanisms of catalysts for CO2 reduction, where such knowledge is essential to understand issues of selectivity to different products, energy efficiency and overpotential, as well as turnover frequency.  In addition to understanding existing materials, exploratory calculations are being undertaken on new designs for potential future catalysts that may overcome limitations of existing materials. On the methodology side, because CO2 catalysts are electrocatalysts we want to perform model electronic structure calculations under applied bias and with inclusion of solvation and counter-ion effects.  Head-Gordon is working on approaches to meet these needs.


Selected Publications

Clark, E., Wong, J., Garza, A., Lin, Z., Head-Gordon, M., Bell, A. Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu. J. Am. Chem. Soc., DOI: 10.1021/jacs.8b13201 (2019).

Garza, A. J., Bell, A. T., Head-Gordon, M. Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO2 on Copper? J. Phys. Chem. Lett. 9(3), 601-601, DOI: 10.1021/acs.jpclett.7b03180 (2018).

Garza, A. J., Bell, A. T., Head-Gordon, M. Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C-2 Products. ACS Catalysis, 8(2), 1490-1499, DOI: 10.1021/acscatal.7b03477 (2018).

Garza, A., Bell, A., Head-Gordon, M. Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces. J. Chem. Theory Comput., DOI: 10.1021/acs.jctc.8b00288 (2018).

Singh, M. R., Goodpaster, J. D., Weber, A. Z., Head-Gordon, M., Bell, A. T. Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models. Proceedings of the National Academy of Sciences, DOI: 10.1073/pnas.1713164114 (2017).

“Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene) Catalyzed Proton Reduction”, J.A. Panetier, C. Letko, T.D. Tilley, and M. Head-Gordon, J. Chem. Theory Comput. 12, 223−230; DOI: 10.1021/acs.jctc.5b00968 (2016).

“Tailoring metal-porphyrin-like active sites on graphene for improving the efficiency of electrochemical CO2 reduction”, M.-J. Cheng, Y. Kwon, M. Head-Gordon and A.T. Bell, J. Phys. Chem. C 119, 21345−21352; DOI: 10.1021/acs.jpcc.5b05518 (2015).

“How to chemically tailor metal-porphyrin-like complexes on carbon nanotubes and graphene for minimal overpotential in electrochemical oxygen evolution and oxygen reduction reactions”, M.-J. Cheng, M., Head-Gordon and A.T. Bell, J. Phys. Chem. C 118, 29482−29491;  DOI: 10.1021/jp507638 (2014).

For a complete list of publications, see JCAP publications page.


Additional Information

Head-Gordon group: www.cchem.berkeley.edu/mhggrp/Head-Gordon_Home.html