Related references
Note: Only part of the references are listed.Rational Design and Effective Control of Gold-Based Bimetallic Electrocatalyst for Boosting CO2 Reduction Reaction: A First-Principles Study
Chen Guo et al.
CHEMSUSCHEM (2021)
Cross-Sphere Electrode Reaction: The Case of Hydroxyl Desorption during the Oxygen Reduction Reaction on Pt(111) in Alkaline Media
Yuke Li et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)
Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold
Stefan Ringe et al.
NATURE COMMUNICATIONS (2020)
A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution
Per Lindgren et al.
ACS CATALYSIS (2020)
Structure Sensitivity in the Electrocatalytic Reduction of CO2 with Gold Catalysts
Stefano Mezzavilla et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte
Stephanie Nitopi et al.
CHEMICAL REVIEWS (2019)
Interplay of Homogeneous Reactions, Mass Transport, and Kinetics in Determining Selectivity of the Reduction of CO2 on Gold Electrodes
Benjamin A. Zhang et al.
ACS CENTRAL SCIENCE (2019)
Active Sites on Heterogeneous Single-Iron-Atom Electrocatalysts in CO2 Reduction Reaction
Xueping Qin et al.
ACS ENERGY LETTERS (2019)
Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics
Joseph A. Gauthier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Facile Electron Transfer to CO2 during Adsorption at MetallSolution Interface
Joseph A. Gauthier et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Modeling the effect of an anion on the free energy surfaces along the reaction pathways of oxygen reduction on Pt(111)
Yuke Li et al.
CHEMICAL PHYSICS LETTERS (2019)
Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH
Tao Cheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution
Haochen Zhang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Understanding Surface-Mediated Electrochemical Reactions: CO2 Reduction and Beyond
Marco Dunwell et al.
ACS CATALYSIS (2018)
OH formation and H-2 adsorption at the liquid water-Pt(111) interface
Henrik H. Kristoffersen et al.
CHEMICAL SCIENCE (2018)
The Central Role of Bicarbonate in the Electrochemical Reduction of Carbon Dioxide on Gold
Marco Dunwell et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Bicarbonate Is Not a General Acid in Au-Catalyzed CO2 Electroreduction
Anna Wuttig et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Combining theory and experiment in electrocatalysis: Insights into materials design
Zhi Wei Seh et al.
SCIENCE (2017)
Tuning the selectivity and activity of Au catalysts for carbon dioxide electroreduction via grain boundary engineering: a DFT study
Cunku Dong et al.
JOURNAL OF MATERIALS CHEMISTRY A (2017)
Free energy landscape of electrocatalytic CO2 reduction to CO on aqueous FeN4 center embedded graphene studied by ab initio molecular dynamics simulations
Tian Sheng et al.
CHEMICAL PHYSICS LETTERS (2017)
Recent Advances in Inorganic Heterogeneous Electrocatalysts for Reduction of Carbon Dioxide
Dong Dong Zhu et al.
ADVANCED MATERIALS (2016)
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
Tao Cheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces
Jeffrey A. Herron et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)
Inhibited proton transfer enhances Au-catalyzed CO2-to-fuels selectivity
Anna Wuttig et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)
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
Tao Cheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Electrocatalytic Conversion of Carbon Dioxide to Methane and Methanol on Transition Metal Surfaces
Kendra P. Kuhl et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Aqueous solutions: state of the art in ab initio molecular dynamics
Ali A. Hassanali et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
Kendra P. Kuhl et al.
ENERGY & ENVIRONMENTAL SCIENCE (2012)
Aqueous CO2 Reduction at Very Low Overpotential on Oxide-Derived Au Nanoparticles
Yihong Chen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Isabela C. Man et al.
CHEMCATCHEM (2011)
Accurate and efficient algorithm for Bader charge integration
Min Yu et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
Andrew A. Peterson et al.
ENERGY & ENVIRONMENTAL SCIENCE (2010)
Chemical accuracy for the van der Waals density functional
Jiri Klimes et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Aqueous and surface redox potentials from self-consistently determined Gibbs energies
Ryosuke Jinnouchi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Jeff Greeley et al.
NATURE MATERIALS (2006)
A fast and robust algorithm for Bader decomposition of charge density
Graeme Henkelman et al.
COMPUTATIONAL MATERIALS SCIENCE (2006)
Ammonia synthesis from first-principles calculations
K Honkala et al.
SCIENCE (2005)
Trends in the exchange current for hydrogen evolution
JK Norskov et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2005)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)