Texas Tech University
Computational Catalysis Research Lab
Journal Publications
2025
Recent developments in modeling the electric double layer with density functional theory
Mikael Maraschin, Mahsa Askari, Veena S Chauhan, Luis HZ Feistel, Samuel A Olusegun, Jessica Ortega-Ramos, Joseph A Gauthier
Current Opinion in Electrochemistry, 2025
Screening transition metal electrodes for achieving near 100% selectivity to urea via electroreduction of NO 3− and CO 2 at 100 mA cm− 2 current density
Nishithan C Kani, Ishita Goyal, Samuel A Olusegun, Sreenivasulu Chinnabattigalla, Rajan R Bhawnani, Ksenija D Glusac, Joseph A Gauthier, Meenesh R Singh
Sustainable Energy Fuels, 20252024
Understanding activity trends in electrochemical dinitrogen oxidation over transition metal oxides
Samuel A Olusegun, Yancun Qi, Nishithan C Kani, Meenesh R Singh, Joseph A Gauthier
ACS Catal., 2024
Modeling Heterogeneous Catalysis and Electrocatalysis
Shaama Mallikarjun Sharada, Joseph A Gauthier
ChemPhysChem, 2024
Metal Nitride as a Mediator for the Electrochemical Synthesis of NH3
Ishita Goyal, Nishithan C Kani, Samuel A Olusegun, Sreenivasulu Chinnabattigalla, Rajan R Bhawnani, Ksenija D Glusac, Aayush R Singh, Joseph A Gauthier, Meenesh R Singh
ACS Energy Lett., 2024
A simple evaluation of adiabatic proton tunneling across the electrified double layer
Mahsa Askari, Reagan C Huckabee, Joseph A Gauthier
J. Phys. Chem. C, 2024
Sub-volt conversion of activated biochar and water for H2 production near equilibrium via biochar-assisted water electrolysis
Nishithan C Kani, Rohit Chauhan, Samuel A Olusegun, Ishwar Sharan, Anag Katiyar, David W House, Sang-Won Lee, Alena Jairamsingh, Rajan R Bhawnani, Dongjin Choi, Adam C Nielander, Thomas F Jaramillo, Hae-Seok Lee, Anil Oroskar, Vimal C Srivastava, Shishir Sinha, Joseph A Gauthier, Meenesh R Singh
Cell Reports Physical Science, 2024
Pathway toward Scalable Energy-Efficient Li-Mediated Ammonia Synthesis
Nishithan C Kani, Ishita Goyal, Joseph A Gauthier, Windom Shields, Mitchell Shields, Meenesh R Singh
ACS Appl. Mater. Interfaces, 2024
High-pressure electrochemistry: a new frontier in decarbonization
Nishithan C Kani, Samuel Olusegun, Rohit Chauhan, Joseph A Gauthier, Meenesh R Singh
EES Catalysis, 2024
Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments
Richard Kang, Yang Zhao, Diptarka Hait, Joseph A Gauthier, Paul A Kempler, Kira A Thurman, Shannon W Boettcher, Martin Head-Gordon
Chem. Sci., 20242023
Electrochemical Reduction of Nitrates on CoO Nanoclusters‐Functionalized Graphene with Highest Mass Activity and Nearly 100% Selectivity to Ammonia
Nishithan C Kani, Ngoc Hoang Lan Nguyen, Kyle Markel, Rajan R Bhawnani, Benjamin Shindel, Kartikey Sharma, Sungjoon Kim, Vinayak P Dravid, Vikas Berry, Joseph A Gauthier, Meenesh R Singh
Adv. Energy Mater, 2023
Achievements, challenges, and perspectives on nitrogen electrochemistry for carbon‐neutral energy technologies
Xiaoxuan Yang, Shreya Mukherjee, Thomas O'Carroll, Yang Hou, Meenesh R Singh, Joseph A Gauthier, Gang Wu
Angew. Chem, 20232022
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., 20222021
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., 20212020
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., 20202019
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
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, 20192018
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, 20182017
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