Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces

Sakaushi, Ken; Kumeda, Tomoaki; Hammes-Schiffer, Sharon; Melander, Marko M.; Sugino, Osamu

doi:10.1039/D0CP02741C

Title: Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces

Abstract

Understanding microscopic mechanism of multi-electron multi-proton transfer reactions at complexed systems is important for advancing electrochemistry-oriented science in the 21st century.

Authors:

^[1];

^[2];

^[3];

^[4]

Center for Green Research on Energy and Environmental Materials, National Institute for Materials Science, Ibaraki 305-0044, Japan
Department of Chemistry, Yale University, New Haven, USA
Nanoscience Center, Department of Chemistry, University of Jyväskylä, Jyväskylä, Finland
The Institute of Solid State Physics, the University of Tokyo, Chiba 277-8581, Japan

Publication Date:: Wed Sep 16 00:00:00 EDT 2020

Sponsoring Org.:: USDOE

OSTI Identifier:: 1657266

Grant/Contract Number:: Center for Alkaline-Based Energy Solutions

Resource Type:: Published Article

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Volume: 22 Journal Issue: 35; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Sakaushi, Ken, Kumeda, Tomoaki, Hammes-Schiffer, Sharon, Melander, Marko M., and Sugino, Osamu. Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces.  United Kingdom: N. p., 2020. 
Web.  doi:10.1039/D0CP02741C.

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                    Sakaushi, Ken, Kumeda, Tomoaki, Hammes-Schiffer, Sharon, Melander, Marko M., & Sugino, Osamu. Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces.  United Kingdom.  https://doi.org/10.1039/D0CP02741C

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                    Sakaushi, Ken, Kumeda, Tomoaki, Hammes-Schiffer, Sharon, Melander, Marko M., and Sugino, Osamu. Wed .  
"Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces".  United Kingdom.  https://doi.org/10.1039/D0CP02741C.

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@article{osti_1657266,

  title        = {Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces},

  author       = {Sakaushi, Ken and Kumeda, Tomoaki and Hammes-Schiffer, Sharon and Melander, Marko M. and Sugino, Osamu},

  abstractNote = {Understanding microscopic mechanism of multi-electron multi-proton transfer reactions at complexed systems is important for advancing electrochemistry-oriented science in the 21st century.},

  doi          = {10.1039/D0CP02741C},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 35,

  volume       = 22,

  place        = {United Kingdom},

  year         = {Wed Sep 16 00:00:00 EDT 2020},

  month        = {Wed Sep 16 00:00:00 EDT 2020}

}

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Adiabatic and Nonadiabatic Charge Transport in Li–S Batteries
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Park, Haesun; Kumar, Nitin; Melander, Marko
Chemistry of Materials, Vol. 30, Issue 3
DOI: 10.1021/acs.chemmater.7b04618

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
The Journal of Physical Chemistry B, Vol. 108, Issue 46
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Oxygen reduction on a high-surface area Pt/Vulcan carbon catalyst: a thin-film rotating ring-disk electrode study
journal, January 2001

Paulus, U. A.; Schmidt, T. J.; Gasteiger, H. A.
Journal of Electroanalytical Chemistry, Vol. 495, Issue 2
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Probing the OH Stretch in Different Local Environments in Liquid Water
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Harada, Y.; Miyawaki, J.; Niwa, H.
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Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H ⁺ with D ₂
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Tully, John C.; Preston, Richard K.
The Journal of Chemical Physics, Vol. 55, Issue 2
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Molecular dynamics with electronic transitions
journal, July 1990

Tully, John C.
The Journal of Chemical Physics, Vol. 93, Issue 2
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Identification of Active Edge Sites for Electrochemical H₂ Evolution from MoS₂ Nanocatalysts
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Jaramillo, T. F.; Jorgensen, K. P.; Bonde, J.
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Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution
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Fang, Yuan; Ding, Song-Yuan; Zhang, Meng
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Schmickler, W.; Vielstich, W.
Electrochimica Acta, Vol. 18, Issue 11
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Active sites of nitrogen-doped carbon materials for oxygen reduction reaction clarified using model catalysts
journal, January 2016

Guo, D.; Shibuya, R.; Akiba, C.
Science, Vol. 351, Issue 6271
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Abstract

Citation Formats

Activation of Oxygen Reduction Reaction on Well-Defined Pt Electrocatalysts in Alkaline Media Containing Hydrophobic Organic Cations journal, April 2019

Inhibition of water dissociation on a pitted Pt(111) surface: First principles study journal, March 2013

Modern aspects of quantum theory of charge-transfer processes journal, September 1987

Hydrogen electrochemistry on platinum low-index single-crystal surfaces in alkaline solution journal, January 1996

2D Superlattices for Efficient Energy Storage and Conversion journal, July 2019

Beyond Scaling Relations for the Description of Catalytic Materials journal, February 2019

Pt(hkl) surface charge and reactivity journal, October 2019

Voltammetric and in-situ FTIR spectroscopic study of the oxidation of methanol on Pt(hkl) in alkaline media journal, July 1995

Quantum mechanical rate constants for bimolecular reactions journal, November 1983

Characterization of the Platinum–Hydrogen Bond by Surface-Sensitive Time-Resolved Infrared Spectroscopy journal, February 2018

Mechanistic Studies of Photocatalytic Reaction of Methanol for Hydrogen Production on Pt/TiO 2 by in situ Fourier Transform IR and Time-Resolved IR Spectroscopy journal, June 2007

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH 4 Reaction Rate † journal, April 2009

Molecular Cobalt Catalysts for O 2 Reduction: Low-Overpotential Production of H 2 O 2 and Comparison with Iron-Based Catalysts journal, November 2017

Mechanism of Catalytic O 2 Reduction by Iron Tetraphenylporphyrin journal, May 2019

Electrochemical reaction orders: Applications to the hydrogen- and oxygen-evolution reactions journal, December 1964

Through-Space Charge Interaction Substituent Effects in Molecular Catalysis Leading to the Design of the Most Efficient Catalyst of CO 2 -to-CO Electrochemical Conversion journal, December 2016

An efficient molybdenum disulfide/cobalt diselenide hybrid catalyst for electrochemical hydrogen generation journal, January 2015

Electrically Conductive Metal–Organic Frameworks journal, April 2020

Effective Reversible Potentials and Onset Potentials for O 2 Electroreduction on Transition Metal Electrodes: Theoretical Analysis journal, December 2012

Structure of the water/platinum interface––a first principles simulation under bias potential journal, January 2008

Potential Dependence of Electrochemical Barriers from ab Initio Calculations journal, April 2016

Wave mechanical effects and the reactivity of the hydrogen isotopes journal, January 1934

Multistate continuum theory for multiple charge transfer reactions in solution journal, September 1999

Efficient Metal-Free Oxygen Reduction in Alkaline Medium on High-Surface-Area Mesoporous Nitrogen-Doped Carbons Made from Ionic Liquids and Nucleobases journal, January 2011

Calculation of chemical reaction rate constants using on-the-fly high level electronic structure computations with account of multidimensional tunneling journal, December 2012

On the kinetics of oxygen reduction on platinum stepped surfaces in acidic media journal, March 2004

Electrochemical surface-enhanced Raman spectroscopy of nanostructures journal, January 2008

Step-scan FT-IR external reflection spectrometry of the electrode/electrolyte interface by potential modulation journal, November 1993

LI. A contribution to the theory of electrocapillarity journal, April 1913

Adsorption of bisulfate anion on a Pt(111) electrode: A comparison of in-situ and ex-situ IRAS journal, November 1993

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO 2 : New Theoretical Insights from an Improved Electrochemical Model journal, April 2016

Path integral formulation for quantum nonadiabatic dynamics and the mixed quantum classical limit journal, April 2007

Tertiary Amine-Assisted Electroreduction of Carbon Dioxide to Formate Catalyzed by Iron Tetraphenylporphyrin journal, November 2019

Electricity Generation from Artificial Wastewater Using an Upflow Microbial Fuel Cell journal, July 2005

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential journal, March 2018

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H 2 Evolution on Pt journal, January 2019

Understanding formic acid oxidation mechanism on platinum single crystal electrodes journal, June 2018

Electron Transfer Kinetics of Cytochrome C in the Submillisecond Time Regime Using Time-Resolved Surface-Enhanced Infrared Absorption Spectroscopy journal, January 2009

Graphite-Conjugated Pyrazines as Molecularly Tunable Heterogeneous Electrocatalysts journal, August 2015

Metal–Organic Framework Hexagonal Nanoplates: Bottom-up Synthesis, Topotactic Transformation, and Efficient Oxygen Evolution Reaction journal, April 2020

Mechanism for the electrooxidation of water to OH and O bonded to platinum: quantum chemical theory journal, July 2002

Effect of trace amounts of Cl− in Cu underpotential deposition on Au(111) in perchlorate solutions: an in-situ scanning tunneling microscopy study journal, July 1995

Determination of the kinetic parameters of the oxygen reduction reaction using the rotating ring-disk electrode journal, August 1987

Electron delocalization and charge mobility as a function of reduction in a metal–organic framework journal, June 2018

Dependence of the kinetics of O2 dissolution at Pt on the conditions for adsorption of reaction intermediates journal, July 1970

Path integrals for the nuclear many-body problem journal, October 1981

Double layer effects in electrocatalysis: The oxygen reduction reaction and ethanol oxidation reaction on Au(1 1 1), Pt(1 1 1) and Ir(1 1 1) in alkaline media containing Na and Li cations journal, March 2016

Effect of the state of distribution of supported Pt nanoparticles on effective Pt utilization in polymer electrolyte fuel cells journal, January 2013

Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects journal, December 2018

Dependence of the kinetics of proton reduction at gold electrodes on the surface cyrstallographic orientation journal, May 1987

Theory of nonadiabatic electron transfer at electrode/liquid interfaces: Role of quantum effects journal, December 1999

Free Energy and Temperature Dependence of Electron Transfer at the Metal-Electrolyte Interface journal, February 1991

Covalent Organic Frameworks: Design, Synthesis, and Functions journal, January 2020

In-situ STM study of the initial stages of corrosion of Cu(100) electrodes in sulfuric and hydrochloric acid solution journal, March 1998

Electronic structure calculations on electrolyte–electrode interfaces: Successes and limitations journal, March 2018

Ab initio instanton rate theory made efficient using Gaussian process regression journal, January 2018

Relative Humidity Dependence of Pt Utilization in Polymer Electrolyte Fuel Cell Electrodes: Effects of Electrode Thickness, Ionomer-to-Carbon Ratio, Ionomer Equivalent Weight, and Carbon Support journal, January 2011

Influence of the alkali metal cations on the activity of Pt(111) towards model electrocatalytic reactions in acidic sulfuric media journal, April 2015

Modeling proton mobility in acidic zeolite clusters: II. Room temperature tunneling effects from semiclassical rate theory journal, April 2000

Macro/Microporous Covalent Organic Frameworks for Efficient Electrocatalysis journal, March 2019

High‐Resolution Electrochemical Mapping of the Hydrogen Evolution Reaction on Transition‐Metal Dichalcogenide Nanosheets journal, January 2020

Surface-enhanced Raman spectroscopy journal, March 1989

Electrochemical Approach to the Mechanistic Study of Proton-Coupled Electron Transfer journal, July 2008

The proton electrochemical gradient induces a kinetic asymmetry in the symport cycle of LacY journal, December 2019

Comparisons between coverage-dependent infrared frequencies for carbon monoxide adsorbed on ordered platinum (111), (100), and (110) in electrochemical and ultrahigh-vacuum environments journal, July 1989

Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture) journal, April 2008

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH journal, May 2018

Accurate surface and adsorption energies from many-body perturbation theory journal, July 2010

Space-Time Approach to Non-Relativistic Quantum Mechanics journal, April 1948

Outer-sphere electron-transfer reactions and frequency-dependent friction journal, July 1986

Physical Biology of the Materials–Microorganism Interface journal, February 2018

Time-Resolved Surface-Enhanced IR-Absorption Spectroscopy of Direct Electron Transfer to Cytochrome c Oxidase from R. sphaeroides journal, December 2013

Electrochemical deposition of hydrogen on platinum single crystals studied by infrared‐visible sum‐frequency generation journal, October 1995

Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent journal, September 2019

The kinetics of the oxygen—peroxide couple on carbon journal, August 1964

Structural effects in electrocatalysis: oxygen reduction on platinum low index single-crystal surfaces in perchloric acid solutions journal, October 1994

Direct simulation of proton-coupled electron transfer across multiple regimes journal, April 2013

Activation of Oxygen Reduction Reaction on Well-Defined Pt Electrocatalysts in Alkaline Media Containing Hydrophobic Organic Cations
journal, April 2019

Inhibition of water dissociation on a pitted Pt(111) surface: First principles study
journal, March 2013

Modern aspects of quantum theory of charge-transfer processes
journal, September 1987

Hydrogen electrochemistry on platinum low-index single-crystal surfaces in alkaline solution
journal, January 1996

2D Superlattices for Efficient Energy Storage and Conversion
journal, July 2019

Beyond Scaling Relations for the Description of Catalytic Materials
journal, February 2019

Pt(hkl) surface charge and reactivity
journal, October 2019

Voltammetric and in-situ FTIR spectroscopic study of the oxidation of methanol on Pt(hkl) in alkaline media
journal, July 1995

Quantum mechanical rate constants for bimolecular reactions
journal, November 1983

Characterization of the Platinum–Hydrogen Bond by Surface-Sensitive Time-Resolved Infrared Spectroscopy
journal, February 2018

Mechanistic Studies of Photocatalytic Reaction of Methanol for Hydrogen Production on Pt/TiO ₂ by in situ Fourier Transform IR and Time-Resolved IR Spectroscopy
journal, June 2007

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH ₄ Reaction Rate ^†
journal, April 2009

Molecular Cobalt Catalysts for O 2 Reduction: Low-Overpotential Production of H 2 O 2 and Comparison with Iron-Based Catalysts
journal, November 2017

Mechanism of Catalytic O ₂ Reduction by Iron Tetraphenylporphyrin
journal, May 2019

Electrochemical reaction orders: Applications to the hydrogen- and oxygen-evolution reactions
journal, December 1964

Through-Space Charge Interaction Substituent Effects in Molecular Catalysis Leading to the Design of the Most Efficient Catalyst of CO ₂ -to-CO Electrochemical Conversion
journal, December 2016

An efficient molybdenum disulfide/cobalt diselenide hybrid catalyst for electrochemical hydrogen generation
journal, January 2015

Electrically Conductive Metal–Organic Frameworks
journal, April 2020

Effective Reversible Potentials and Onset Potentials for O ₂ Electroreduction on Transition Metal Electrodes: Theoretical Analysis
journal, December 2012

Structure of the water/platinum interface––a first principles simulation under bias potential
journal, January 2008

Potential Dependence of Electrochemical Barriers from ab Initio Calculations
journal, April 2016

Wave mechanical effects and the reactivity of the hydrogen isotopes
journal, January 1934

Multistate continuum theory for multiple charge transfer reactions in solution
journal, September 1999

Efficient Metal-Free Oxygen Reduction in Alkaline Medium on High-Surface-Area Mesoporous Nitrogen-Doped Carbons Made from Ionic Liquids and Nucleobases
journal, January 2011

Calculation of chemical reaction rate constants using on-the-fly high level electronic structure computations with account of multidimensional tunneling
journal, December 2012

On the kinetics of oxygen reduction on platinum stepped surfaces in acidic media
journal, March 2004

Electrochemical surface-enhanced Raman spectroscopy of nanostructures
journal, January 2008

Step-scan FT-IR external reflection spectrometry of the electrode/electrolyte interface by potential modulation
journal, November 1993

LI. A contribution to the theory of electrocapillarity
journal, April 1913

Adsorption of bisulfate anion on a Pt(111) electrode: A comparison of in-situ and ex-situ IRAS
journal, November 1993

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO ₂ : New Theoretical Insights from an Improved Electrochemical Model
journal, April 2016

Path integral formulation for quantum nonadiabatic dynamics and the mixed quantum classical limit
journal, April 2007

Tertiary Amine-Assisted Electroreduction of Carbon Dioxide to Formate Catalyzed by Iron Tetraphenylporphyrin
journal, November 2019

Electricity Generation from Artificial Wastewater Using an Upflow Microbial Fuel Cell
journal, July 2005

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential
journal, March 2018

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H ₂ Evolution on Pt
journal, January 2019

Understanding formic acid oxidation mechanism on platinum single crystal electrodes
journal, June 2018

Electron Transfer Kinetics of Cytochrome C in the Submillisecond Time Regime Using Time-Resolved Surface-Enhanced Infrared Absorption Spectroscopy
journal, January 2009

Graphite-Conjugated Pyrazines as Molecularly Tunable Heterogeneous Electrocatalysts
journal, August 2015

Metal–Organic Framework Hexagonal Nanoplates: Bottom-up Synthesis, Topotactic Transformation, and Efficient Oxygen Evolution Reaction
journal, April 2020

Mechanism for the electrooxidation of water to OH and O bonded to platinum: quantum chemical theory
journal, July 2002

Effect of trace amounts of Cl− in Cu underpotential deposition on Au(111) in perchlorate solutions: an in-situ scanning tunneling microscopy study
journal, July 1995

Determination of the kinetic parameters of the oxygen reduction reaction using the rotating ring-disk electrode
journal, August 1987

Electron delocalization and charge mobility as a function of reduction in a metal–organic framework
journal, June 2018

Dependence of the kinetics of O2 dissolution at Pt on the conditions for adsorption of reaction intermediates
journal, July 1970

Path integrals for the nuclear many-body problem
journal, October 1981

Double layer effects in electrocatalysis: The oxygen reduction reaction and ethanol oxidation reaction on Au(1 1 1), Pt(1 1 1) and Ir(1 1 1) in alkaline media containing Na and Li cations
journal, March 2016

Effect of the state of distribution of supported Pt nanoparticles on effective Pt utilization in polymer electrolyte fuel cells
journal, January 2013

Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects
journal, December 2018

Dependence of the kinetics of proton reduction at gold electrodes on the surface cyrstallographic orientation
journal, May 1987

Theory of nonadiabatic electron transfer at electrode/liquid interfaces: Role of quantum effects
journal, December 1999

Free Energy and Temperature Dependence of Electron Transfer at the Metal-Electrolyte Interface
journal, February 1991

Covalent Organic Frameworks: Design, Synthesis, and Functions
journal, January 2020

In-situ STM study of the initial stages of corrosion of Cu(100) electrodes in sulfuric and hydrochloric acid solution
journal, March 1998

Electronic structure calculations on electrolyte–electrode interfaces: Successes and limitations
journal, March 2018

Ab initio instanton rate theory made efficient using Gaussian process regression
journal, January 2018

Relative Humidity Dependence of Pt Utilization in Polymer Electrolyte Fuel Cell Electrodes: Effects of Electrode Thickness, Ionomer-to-Carbon Ratio, Ionomer Equivalent Weight, and Carbon Support
journal, January 2011

Influence of the alkali metal cations on the activity of Pt(111) towards model electrocatalytic reactions in acidic sulfuric media
journal, April 2015

Modeling proton mobility in acidic zeolite clusters: II. Room temperature tunneling effects from semiclassical rate theory
journal, April 2000

Macro/Microporous Covalent Organic Frameworks for Efficient Electrocatalysis
journal, March 2019

High‐Resolution Electrochemical Mapping of the Hydrogen Evolution Reaction on Transition‐Metal Dichalcogenide Nanosheets
journal, January 2020

Surface-enhanced Raman spectroscopy
journal, March 1989

Electrochemical Approach to the Mechanistic Study of Proton-Coupled Electron Transfer
journal, July 2008

The proton electrochemical gradient induces a kinetic asymmetry in the symport cycle of LacY
journal, December 2019

Comparisons between coverage-dependent infrared frequencies for carbon monoxide adsorbed on ordered platinum (111), (100), and (110) in electrochemical and ultrahigh-vacuum environments
journal, July 1989

Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture)
journal, April 2008

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH
journal, May 2018

Accurate surface and adsorption energies from many-body perturbation theory
journal, July 2010

Space-Time Approach to Non-Relativistic Quantum Mechanics
journal, April 1948

Outer-sphere electron-transfer reactions and frequency-dependent friction
journal, July 1986

Physical Biology of the Materials–Microorganism Interface
journal, February 2018

Time-Resolved Surface-Enhanced IR-Absorption Spectroscopy of Direct Electron Transfer to Cytochrome c Oxidase from R. sphaeroides
journal, December 2013

Electrochemical deposition of hydrogen on platinum single crystals studied by infrared‐visible sum‐frequency generation
journal, October 1995

Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent
journal, September 2019

The kinetics of the oxygen—peroxide couple on carbon
journal, August 1964

Structural effects in electrocatalysis: oxygen reduction on platinum low index single-crystal surfaces in perchloric acid solutions
journal, October 1994

Direct simulation of proton-coupled electron transfer across multiple regimes
journal, April 2013

Effect of Non-Specifically Adsorbed Ions on the Surface Oxidation of Pt(111)
journal, June 2013

In Situ Spectroscopic Study of CO ₂ Electroreduction at Copper Electrodes in Acetonitrile
journal, March 2016

Rigorous formulation of quantum transition state theory and its dynamical corrections
journal, December 1989