Origin of the overpotentials for HCOO− and CO formation in the electroreduction of CO2 on Cu(211): the reductive desorption processes decide

Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Observation on Reaction Intermediates and the Role of Bicarbonate Anions in CO2 Electrochemical Reduction Reaction on Cu Surfaces

(2017) Shangqian Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tuning Sn-Catalysis for Electrochemical Reduction of CO2 to CO via the Core/Shell Cu/SnO2 Structure

(2017) Qing Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrochemical Activation of CO2 through Atomic Ordering Transformations of AuCu Nanoparticles

(2017) Dohyung Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods

(2017) Corinne M. Gray et al.   MOLECULAR SIMULATION

Mechanistic insights into electrochemical reduction of CO2over Ag using density functional theory and transport models

(2017) Meenesh R. Singh et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Significance of Surface Formate Coverage on the Reaction Kinetics of Methanol Synthesis from CO2 Hydrogenation over Cu

(2017) Panpan Wu et al.   ACS Catalysis

Understanding Selectivity for the Electrochemical Reduction of Carbon Dioxide to Formic Acid and Carbon Monoxide on Metal Electrodes

(2017) Jeremy T. Feaster et al.   ACS Catalysis

Mechanistic Insights for Low-Overpotential Electroreduction of CO2 to CO on Copper Nanowires

(2017) Liang Cao et al.   ACS Catalysis

Carboxylic acid formation by hydroxyl insertion into acyl moieties on late transition metals

(2017) Benjamin W. J. Chen et al.   Catalysis Science & Technology

Mechanistic Insights into the Unique Role of Copper in CO2Electroreduction Reactions

(2016) Shan Ping Liu et al.   ChemSusChem

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

(2016) Stephan N. Steinmann et al.   Journal of Physical Chemistry C

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

(2016) Karen Chan et al.   Journal of Physical Chemistry Letters

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

(2016) Jason D. Goodpaster et al.   Journal of Physical Chemistry Letters

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

(2016) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Barriers of Electrochemical CO2 Reduction on Transition Metals

(2016) Chuan Shi et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

(2016) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Surface chemistry of carbon dioxide revisited

(2016) William Taifan et al.   SURFACE SCIENCE REPORTS

Electric Field Effects in Electrochemical CO2 Reduction

(2016) Leanne D. Chen et al.   ACS Catalysis

Cu–Sn Bimetallic Catalyst for Selective Aqueous Electroreduction of CO2 to CO

(2016) Saad Sarfraz et al.   ACS Catalysis

Mechanistic Insights into CO2 Activation via Reverse Water–Gas Shift on Metal Surfaces

(2015) Luca Dietz et al.   Journal of Physical Chemistry C

Electrochemical Barriers Made Simple

(2015) Karen Chan 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

CO2 utilization: an enabling element to move to a resource- and energy-efficient chemical and fuel production

(2015) C. Ampelli et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Chemical and electrochemical hydrogenation of CO2 to hydrocarbons on Cu single crystal surfaces: insights into the mechanism and selectivity from DFT calculations

(2015) Lihui Ou   RSC Advances

A Highly Selective Copper-Indium Bimetallic Electrocatalyst for the Electrochemical Reduction of Aqueous CO2to CO

(2014) Shahid Rasul et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electrochemical CO2Reduction: Recent Advances and Current Trends

(2014) John-Paul Jones et al.   ISRAEL JOURNAL OF CHEMISTRY

Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory

(2014) Xiaowa Nie et al.   JOURNAL OF CATALYSIS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO2

(2014) Hyung-Kyu Lim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational electrochemistry: prediction of liquid-phase reduction potentials

(2014) Aleksandr V. Marenich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synergistic geometric and electronic effects for electrochemical reduction of carbon dioxide using gold–copper bimetallic nanoparticles

(2014) Dohyung Kim et al.   Nature Communications

Selectivity of CO2Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

(2013) Xiaowa Nie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A basic solution

(2013) Marc T. M. Koper   Nature Chemistry

Improving the hydrogen oxidation reaction rate by promotion of hydroxyl adsorption

(2013) Dusan Strmcnik et al.   Nature Chemistry

Modeling CO2 reduction on Pt(111)

(2013) Chuan Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

(2012) Ya-Hui Fang et al.   CATALYSIS TODAY

Aqueous CO2 Reduction at Very Low Overpotential on Oxide-Derived Au Nanoparticles

(2012) Yihong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts

(2012) Ram Subbaraman et al.   NATURE MATERIALS

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

Insight into methanol synthesis from CO2 hydrogenation on Cu(111): Complex reaction network and the effects of H2O

(2011) Ya-Fan Zhao et al.   JOURNAL OF CATALYSIS

First-principles based microkinetic modeling of borohydride oxidation on a Au(111) electrode

(2011) Gholamreza Rostamikia et al.   JOURNAL OF POWER SOURCES

Enhancing Hydrogen Evolution Activity in Water Splitting by Tailoring Li+-Ni(OH)2-Pt Interfaces

(2011) R. Subbaraman et al.   SCIENCE

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces

(2011) William J. Durand et al.   SURFACE SCIENCE

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen-Assisted Transformation of CO2 on Nickel: The Role of Formate and Carbon Monoxide

(2009) Erik Vesselli et al.   Journal of Physical Chemistry Letters

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Molecular Catalysis of Electrochemical Reactions. Mechanistic Aspects

(2008) Jean-Michel Savéant   CHEMICAL REVIEWS

Carbon Dioxide Hydrogenation on Ni(110)

(2008) Erik Vesselli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Surface Chemistry of Cu in the Presence of CO2and H2O

(2008) Xingyi Deng et al.   LANGMUIR

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

(2008) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW B