Computational Catalysis Research Lab

Unraveling fundamental activity-stability relationships in rutile oxides

M. Maraschin, J.A. Gauthier

J. Phys. Chem. C, 2026, 130, 3803-3813.

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, 2025

Nonaqueous Electrochemical Reactive CO₂ Capture and Conversion of 10% CO₂ Feed to Mixed Carboxylic Acids

R. Sartape, V.V. Gande, R.R. Bhawnani, L. H-Z. Feistel, J.A. Gauthier, M.R. Singh

Chem. Eng. Journal, 2025, 526, 171274.

Atomic Origins of Roughness-Enhanced Multicarbon Selectivity in Copper-Catalyzed CO₂ Electroreduction

J.H. Stenlid, J.A. Gauthier, M. Head-Gordon, A.T. Bell, F. Abild-Pedersen

ACS Energy Lett., 2025, 10, 4730-4739.

The Intricacies of Computational Electrochemistry

N. Govindarajan, G. Kastlunger, J.A. Gauthier, J. Cheng, I. Filot, A. Hagopian, H.A. Hansen, J. Huang, P.M. Kowalski, J. Liu, J.M. Lombardi, M. Maraschin, A. Peterson, H.S. Pillai, H. Prats, C.J. Price, R. van Roij, J. Rossmeisl, R.R. Seemakurthi, S.-J. Shin, A. Smith, J.-X. Zhu, K. Doblhoff-Dier

ACS Energy Lett., 2025, 10, 4277-4288.

Theoretical determination of a model molecule for the catalytic upcycling of polyolefins

J. Ortega, M. Maraschin, G.G. Botte, J.A. Gauthier

Phys. Chem. Chem. Phys., 2025, 27, 11405-11412.

Advancements in Dinitrogen Activation for Catalytic Breakthroughs

V.V. Gande, N.C. Kani, I. Goyal, R. Chauhan, Y. Qi, S.A. Olusegun, J.A. Gauthier, M.R. Singh

EES Catalysis, 2025, 3, 883-920.

Magnetically enhanced electrochemical conversion of CO₂ to formate: Experimental studies

J.A. Abarca, X. Wu, C. Gonzalez-Fernandez, I.H. Karampelas, A. Gutierrez-Carballo, J.A. Gauthier, G.G. Botte, J. Solla-Gullon, G. Diaz-Sainz, A. Irabien, J. Gomez-Pastora

Chem. Eng. Journal, 2025, 515, 163614.

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

The importance of reaction energy in predicting chemical reaction barriers with machine learning models

N. Lalith, A.R. Singh, J.A. Gauthier

ChemPhysChem, 2024, 25, e202300933.

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., 2024

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, 2023

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 CO(2) reduction on Cu: Selectivity trends with pH and nanostructuring derive from mass transport

H.H. Heenen, G. Kastlunger, H. Shin, S. Overa, J.A. Gauthier, F. Jiao, K. Chan

Energy Environ. Sci., 2022, 15, 3978-3990.

Force-Based Method to Determine the Potential Dependence in Electrochemical Barriers

S. Vijay, G. Kastlunger, J.A. Gauthier, A. Patel, K. Chan

J. Phys. Chem. Lett., 2022, 13, 5719-5725.

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

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

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

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, 2019

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

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