Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT

DFT Study on the Mechanism of the Electrochemical Reduction of CO2 Catalyzed by Cobalt Porphyrins

(2016) Jing Shen et al.   Journal of Physical Chemistry C

Evidence for Decoupled Electron and Proton Transfer in the Electrochemical Oxidation of Ammonia on Pt(100)

(2016) Ioannis Katsounaros et al.   Journal of Physical Chemistry Letters

Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides

(2016) S. Sastre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tailoring Metal-Porphyrin-Like Active Sites on Graphene to Improve the Efficiency and Selectivity of Electrochemical CO2 Reduction

(2015) Mu-Jeng Cheng et al.   Journal of Physical Chemistry C

Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction

(2015) Joseph H. Montoya et al.   Journal of Physical Chemistry Letters

Catalysts and Reaction Pathways for the Electrochemical Reduction of Carbon Dioxide

(2015) Ruud Kortlever et al.   Journal of Physical Chemistry Letters

The geographical distribution of fossil fuels unused when limiting global warming to 2 °C

(2015) Christophe McGlade et al.   NATURE

Electrocatalytic reduction of carbon dioxide to carbon monoxide and methane at an immobilized cobalt protoporphyrin

(2015) Jing Shen et al.   Nature Communications

Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2

(2015) Mohammadreza Karamad et al.   ACS Catalysis

Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles

(2014) Brian H. Solis et al.   INORGANIC CHEMISTRY

The Mechanism of Homogeneous CO2 Reduction by Ni(cyclam): Product Selectivity, Concerted Proton–Electron Transfer and C–O Bond Cleavage

(2014) Jinshuai Song et al.   INORGANIC CHEMISTRY

Theoretical pKacalculations with continuum model solvents, alternative protocols to thermodynamic cycles

(2014) Rodrigo Casasnovas et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Competition between CO2 Reduction and H2 Evolution on Transition-Metal Electrocatalysts

(2014) Yin-Jia Zhang et al.   ACS Catalysis

A review on the electrochemical reduction of CO2 in fuel cells, metal electrodes and molecular catalysts

(2013) Rern Jern Lim et al.   CATALYSIS TODAY

Catalysis for the Valorization of Exhaust Carbon: from CO2 to Chemicals, Materials, and Fuels. Technological Use of CO2

(2013) Michele Aresta et al.   CHEMICAL REVIEWS

Computational Approaches to the Chemical Conversion of Carbon Dioxide

(2013) Daojian Cheng et al.   ChemSusChem

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

(2013) Vladimir Tripkovic et al.   Journal of Physical Chemistry C

Importance of Acid–Base Equilibrium in Electrocatalytic Oxidation of Formic Acid on Platinum

(2013) Jiyong Joo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis

(2013) Marc T. M. Koper   Chemical Science

Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer: Comparison of Explicit and Implicit Solvent Simulations

(2012) Benjamin Auer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

(2012) Cong Liu et al.   Journal of Physical Chemistry C

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

Two Pathways for the Formation of Ethylene in CO Reduction on Single-Crystal Copper Electrodes

(2012) Klaas Jan P. Schouten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory of the transition from sequential to concerted electrochemical proton–electron transfer

(2012) Marc T. M. Koper   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: Sequential, concerted, and complex branching mechanisms

(2011) Alexander V. Soudackov et al.   JOURNAL OF CHEMICAL PHYSICS

Concerted Proton–Electron Transfers. Consistency between Electrochemical Kinetics and their Homogeneous Counterparts.

(2011) Cyrille Costentin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrocatalytic Oxidation of Alcohols on Gold in Alkaline Media: Base or Gold Catalysis?

(2011) Youngkook Kwon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The promoting effect of adsorbed carbon monoxide on the oxidation of alcohols on a gold catalyst

(2011) Paramaconi Rodriguez et al.   Nature Chemistry

Concerted Proton−Electron Transfers: Electrochemical and Related Approaches

(2010) Cyrille Costentin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Effects of electrolyte pH and composition on the ethanol electro-oxidation reaction

(2010) Stanley C.S. Lai et al.   CATALYSIS TODAY

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer et al.   CHEMICAL REVIEWS

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 2. Mechanism from First Principles

(2010) Kevin Leung et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 1. A Density Functional Study of Intermediates

(2010) Ida M. B. Nielsen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”

(2009) Andreas Klamt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrochemical Approach to the Mechanistic Study of Proton-Coupled Electron Transfer

(2008) Cyrille Costentin   CHEMICAL REVIEWS