Publications

2022

Chloride-Promoted High-Rate Ambient Electrooxidation of Methane to Methanol on Patterned Cu–Ti Bimetallic Oxides

Aditya Prajapati, Rohan Sartape, Nishithan C Kani, Joseph A Gauthier, Meenesh R Singh

ACS Catalysis, 2022

CO2-free high-purity ethylene from electroreduction of CO2 with 4% solar-to-ethylene and 10% solar-to-carbon efficiencies

Aditya Prajapati, Nishithan C Kani, Joseph A Gauthier, Rohan Sartape, Jiahan Xie, Ivan Bessa, Miguel T Galante, Samuel L Leung, Marcio HS Andrade, Robert T Somich, Márcio V Rebouças, Gus T Hutras, Nathália Diniz, Meenesh R Singh

Cell Reports Physical Science, 2022

Pathways for the formation of C2+ products under alkaline conditions during the electrochemical reduction of CO2

JA Gauthier, Z Lin, M Head-Gordon, AT Bell

ACS. Energy Lett., 2022

Mechanism for acetate formation in electrochemical CO(2) reduction on Cu: Selectivity with potential, pH, and nanostructuring

HH Heenen, H Shin, G Kastlunger, S Overa, JA Gauthier, F Jiao, K Chan

ChemRxiv., 2022

Force-based method to determine the potential dependence in electrochemical barriers

S Vijay, G Kastlunger, JA Gauthier, A Patel, K Chan

ChemRxiv., 2022

2021

Nitrogen Chemistry I: Nitrate Reduction

A Singh, M Singh, J Gauthier

AiChE., 2021

The role of roughening in enhancing selectivity to C2+ products during CO2 electroreduction on copper.

JA Gauthier, JH Stenlid, F Abild-Pedersen, M Head-Gordon, AT Bell

ACS. Energy Lett., 2021

Mechanism for acetate formation in electrochemical CO(2) reduction on Cu: Selectivity with potential, pH, and nanostructuring

Hendrik H Heenen, Haeun Shin, Georg Kastlunger, Sean Overa, Joseph A Gauthier, Feng Jiao, Karen Chan

ChemRxiv., 2021

Solar-driven electrochemical synthesis of ammonia using nitrate with 11% solar-to-fuel efficiency at ambient conditions

Nishithan C Kani, Joseph A Gauthier, Aditya Prajapati, Jane Edgington, Isha Bordawekar, Windom Shields, Mitchell Shields, Linsey C Seitz, Aayush R Singh, Meenesh R Singh

Energy Environ. Sci., 2021

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

C.N. Lininger, J.A. Gauthier, W.-L. Li, E. Rossomme, V.V. Welborn, Z. Lin, T. Head-Gordon, M. Head-Gordon, A.T. Bell

Phys. Chem. Chem. Phys., 2021

2020

Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction

T.K. Ludwig, J.A. Gauthier, C.F. Dickens, K.S. Brown, S. Ringe, K. Chan, J.K. Norskov

JPCC, 2020

Dipole-Field Interactions Determine the CO2 Reduction Activity of 2D Fe–N–C Single-Atom Catalysts

S. Vijay, J.A. Gauthier, H.H. Heenen, V.J. Bukas, H.H. Kristoffersen, K. Chan

ACS Catalysis, 2020

Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

H.H. Heenen, J.A. Gauthier, H.H. Kristoffersen, T.K. Ludwig, K. Chan

J. Chem. Phys. 2020

Micro-kinetic model of electrochemical carbon dioxide reduction over platinum in non-aqueous solvents

B.A. Rohr, A.R. Singh, J.A. Gauthier, M.J. Statt, J.K. Norskov

Phys. Chem. Chem. Phys., 2020

Implications of the fractional charge of hydroxide at the electrochemical interface

J.A. Gauthier, L.D. Chen, M. Bajdich, K. Chan

Phys. Chem. Chem. Phys., 2020

2019

Facile Electron Transfer to CO2 during Adsorption at the Metal|Solution Interface

J.A. Gauthier, M. Fields, M. Bajdich, L.D. Chen, R.B. Sandberg, K. Chan, J.K. Norskov

J. Phys. Chem. C, 2019

Journal of Chemical Theory and Computation

Unified approach to implicit and explicit solvent simulations of electrochemical reaction energetics

J.A. Gauthier, C.F. Dickens, H.H. Heenen, S. Vijay, S. Ringe, K. Chan

JCTC, 2019

Transition Metal Arsenide Catalysts for the Hydrogen Evolution Reaction

J.A. Gauthier, L.A. King, F.T. Stults, R.A. Flores, J. Kibsgaard, Y.N. Regmi, K. Chan, and T.F. Jaramillo

JPCC, 2019

Predicting chemical reaction barriers with a machine learning model

A.R. Singh, B.A. Rohr, J.A. Gauthier, J.K. Norskov

Catalysis Letters, 2019

Electrolyte Effects on the Stability of Ni−Mo Cathodes for the Hydrogen Evolution Reaction

J.H.J. Witjen, R.L. Riemersma, J.A. Gauthier, L.D.B. Mandemaker, M.W.G.M. Verhoeven, J.P. Hofmann, K. Chan, B.M. Weckhuysen

ChemSusChem, 2019

Practical Considerations for Continuum Models Applied to Surface Electrochemistry

J.A. Gauthier, C.F. Dickens, S. Ringe, K. Chan

ChemPhysChem, 2019

2018

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

J.A. Gauthier, S. Ringe, C.F. Dickens, A.J. Garza, A.T. Bell, M. Head-Gordon, J.K. Norskov, K. Chan

ACS Catalysis, 2018

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

L.D. Chen, M. Bajdich, J.M.P. Martirez, C.M. Krauter, J.A. Gauthier, E.A. Carter, A.C. Luntz, K. Chan, J.K. Norskov

Nature Communications, 2018

2017

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

J.A. Gauthier, C.F. Dickens, L.D. Chen, A.D. Doyle, J.K. Norskov

JPCC, 2017

Computational Catalysis Research Lab

Journal Publications

2022

Chloride-Promoted High-Rate Ambient Electrooxidation of Methane to Methanol on Patterned Cu–Ti Bimetallic Oxides

CO2-free high-purity ethylene from electroreduction of CO2 with 4% solar-to-ethylene and 10% solar-to-carbon efficiencies

Pathways for the formation of C2+ products under alkaline conditions during the electrochemical reduction of CO2

Mechanism for acetate formation in electrochemical CO(2) reduction on Cu: Selectivity with potential, pH, and nanostructuring

Force-based method to determine the potential dependence in electrochemical barriers

2021

Nitrogen Chemistry I: Nitrate Reduction

The role of roughening in enhancing selectivity to C2+ products during CO2 electroreduction on copper.

Mechanism for acetate formation in electrochemical CO(2) reduction on Cu: Selectivity with potential, pH, and nanostructuring

Solar-driven electrochemical synthesis of ammonia using nitrate with 11% solar-to-fuel efficiency at ambient conditions

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

2020

Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction

Dipole-Field Interactions Determine the CO2 Reduction Activity of 2D Fe–N–C Single-Atom Catalysts

Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

Micro-kinetic model of electrochemical carbon dioxide reduction over platinum in non-aqueous solvents

Implications of the fractional charge of hydroxide at the electrochemical interface

2019

Facile Electron Transfer to CO2 during Adsorption at the Metal|Solution Interface

Unified approach to implicit and explicit solvent simulations of electrochemical reaction energetics

Transition Metal Arsenide Catalysts for the Hydrogen Evolution Reaction

Predicting chemical reaction barriers with a machine learning model

Electrolyte Effects on the Stability of Ni−Mo Cathodes for the Hydrogen Evolution Reaction

Practical Considerations for Continuum Models Applied to Surface Electrochemistry

2018

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

2017

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

In Review and Preparation