Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Warburton, Robert E.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon

doi:10.1021/acs.chemrev.1c00929

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Journal Article · Tue Mar 01 00:00:00 UTC 2022 · Chemical Reviews

DOI:https://doi.org/10.1021/acs.chemrev.1c00929· OSTI ID:1893517

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Yale Univ., New Haven, CT (United States)

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of electrocatalytic processes. Here, a vast array of theoretical and computational methods have been developed to study electrochemical PCET. These methods can be used to calculate redox potentials and pKa values for molecular electrocatalysts, proton-coupled redox potentials and bond dissociation free energies for PCET at metal and semiconductor interfaces, and reorganization energies associated with electrochemical PCET. Periodic density functional theory can also be used to compute PCET activation energies and perform molecular dynamics simulations of electrochemical interfaces. Various approaches for maintaining a constant electrode potential in electronic structure calculations and modeling complex interactions in the electric double layer (EDL) have been developed. Theoretical formulations for both homogeneous and heterogeneous electrochemical PCET spanning the adiabatic, nonadiabatic, and solvent-controlled regimes have been developed and provide analytical expressions for the rate constants and current densities as functions of applied potential. The quantum mechanical treatment of the proton and inclusion of excited vibronic states have been shown to be critical for describing experimental data, such as Tafel slopes and potential dependent kinetic isotope effects. The calculated rate constants can be used as input to microkinetic models and voltammogram simulations to elucidate complex electrocatalytic processes.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: US Air Force Office of Scientific Research (AFOSR); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1893517

Report Number(s):: PNNL-SA-170824

Journal Information:: Chemical Reviews, Journal Name: Chemical Reviews Journal Issue: 12 Vol. 122; ISSN 0009-2665

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Water’s Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface–Water Interactions Shin, Sucheol; Willard, Adam P. The Journal of Physical Chemistry B, Vol. 122, Issue 26 https://doi.org/10.1021/acs.jpcb.8b02438	journal	June 2018
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Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111), and Au(100) Electrodes Kelly, Sara R.; Kirk, Charlotte; Chan, Karen The Journal of Physical Chemistry C, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcc.0c02127	journal	June 2020
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Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces Tang, Michael T.; Liu, Xinyan; Ji, Yongfei The Journal of Physical Chemistry C, Vol. 124, Issue 51 https://doi.org/10.1021/acs.jpcc.0c08310	journal	December 2020
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Multicapacitor Approach to Interfacial Proton-Coupled Electron Transfer Thermodynamics at Constant Potential Hutchison, Phillips; Warburton, Robert E.; Soudackov, Alexander V. The Journal of Physical Chemistry C, Vol. 125, Issue 40 https://doi.org/10.1021/acs.jpcc.1c04464	journal	September 2021
pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory McCrum, Ian T.; Janik, Michael J. The Journal of Physical Chemistry C, Vol. 120, Issue 1 https://doi.org/10.1021/acs.jpcc.5b10979	journal	December 2015
pH in Grand Canonical Statistics of an Electrochemical Interface Hansen, Martin Hangaard; Rossmeisl, Jan The Journal of Physical Chemistry C, Vol. 120, Issue 51 https://doi.org/10.1021/acs.jpcc.6b09019	journal	December 2016
pH Dependence of the Electron-Transfer Coefficient: Comparing a Model to Experiment for Hydrogen Evolution Reaction Haghighat, Shima; Dawlaty, Jahan M. The Journal of Physical Chemistry C, Vol. 120, Issue 50 https://doi.org/10.1021/acs.jpcc.6b10602	journal	December 2016
Direct Spectroscopic Measurement of Interfacial Electric Fields near an Electrode under Polarizing or Current-Carrying Conditions Patrow, Joel G.; Sorenson, Shayne A.; Dawlaty, Jahan M. The Journal of Physical Chemistry C, Vol. 121, Issue 21 https://doi.org/10.1021/acs.jpcc.7b03134	journal	May 2017
Interfacial Structure and Electric Field Probed by in Situ Electrochemical Vibrational Stark Effect Spectroscopy and Computational Modeling Ge, Aimin; Videla, Pablo E.; Lee, Gwendolynne L. The Journal of Physical Chemistry C, Vol. 121, Issue 34 https://doi.org/10.1021/acs.jpcc.7b05563	journal	August 2017
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Interplay between Covalent and Noncovalent Interactions in Electrocatalysis Huang, Jun; Chen, Shengli The Journal of Physical Chemistry C, Vol. 122, Issue 47 https://doi.org/10.1021/acs.jpcc.8b07534	journal	October 2018
Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H ₂ Evolution on Pt Van den Bossche, Maxime; Skúlason, Egill; Rose-Petruck, Christoph The Journal of Physical Chemistry C, Vol. 123, Issue 7 https://doi.org/10.1021/acs.jpcc.8b10046	journal	January 2019
Theory of Proton Discharge on Metal Electrodes: Electronically Adiabatic Model Lam, Yan-Choi; Soudackov, Alexander V.; Goldsmith, Zachary K. The Journal of Physical Chemistry C, Vol. 123, Issue 19 https://doi.org/10.1021/acs.jpcc.9b02148	journal	April 2019
Quantitative Understanding of the Sluggish Kinetics of Hydrogen Reactions in Alkaline Media Based on a Microscopic Hamiltonian Model for the Volmer Step Huang, Jun; Li, Peng; Chen, Shengli The Journal of Physical Chemistry C, Vol. 123, Issue 28 https://doi.org/10.1021/acs.jpcc.9b03639	journal	June 2019
Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation Dwelle, Kaitlyn A.; Willard, Adam P. The Journal of Physical Chemistry C, Vol. 123, Issue 39 https://doi.org/10.1021/acs.jpcc.9b06635	journal	September 2019
Modeling Interfacial Electron Transfer in the Double Layer: The Interplay between Electrode Coupling and Electrostatic Driving Limaye, Aditya M.; Willard, Adam P. The Journal of Physical Chemistry C, Vol. 124, Issue 2 https://doi.org/10.1021/acs.jpcc.9b08438	journal	December 2019
Kinetic Isotope Effects Quantify pH-Sensitive Water Dynamics at the Pt Electrode Interface Rebollar, Luis; Intikhab, Saad; Snyder, Joshua D. The Journal of Physical Chemistry Letters, Vol. 11, Issue 6 https://doi.org/10.1021/acs.jpclett.0c00185	journal	March 2020
Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels Secor, Maxim; Soudackov, Alexander V.; Hammes-Schiffer, Sharon The Journal of Physical Chemistry Letters, Vol. 12, Issue 9 https://doi.org/10.1021/acs.jpclett.1c00229	journal	February 2021
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Electrochemical Barriers Made Simple Chan, Karen; Nørskov, Jens K. The Journal of Physical Chemistry Letters, Vol. 6, Issue 14 https://doi.org/10.1021/acs.jpclett.5b01043	journal	June 2015
Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0 Cheng, Tao; Xiao, Hai; Goddard, William A. The Journal of Physical Chemistry Letters, Vol. 6, Issue 23 https://doi.org/10.1021/acs.jpclett.5b02247	journal	November 2015
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Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential Bouzid, Assil; Pasquarello, Alfredo The Journal of Physical Chemistry Letters, Vol. 9, Issue 8 https://doi.org/10.1021/acs.jpclett.8b00573	journal	March 2018
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Theoretical Insights into Proton-Coupled Electron Transfer from a Photoreduced ZnO Nanocrystal to an Organic Radical Ghosh, Soumya; Castillo-Lora, Janelle; Soudackov, Alexander V. Nano Letters, Vol. 17, Issue 9 https://doi.org/10.1021/acs.nanolett.7b02642	journal	August 2017
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Charge transfer
Electrodes
Free energy
Proton coupled electron transfer
Redox reactions

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

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