Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111)

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

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

(2015) Tao Cheng et al.   Journal of Physical Chemistry Letters

Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design

(2015) Younes Abghoui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

(2015) Malte Nielsen et al.   SURFACE SCIENCE

Electroreduction of N2 to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and V: A DFT Guide for Experiments

(2015) Younes Abghoui et al.   ACS Catalysis

Advancing the Electrochemistry of the Hydrogen-Evolution Reaction through Combining Experiment and Theory

(2014) Yao Zheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electrocatalytic Conversion of Carbon Dioxide to Methane and Methanol on Transition Metal Surfaces

(2014) Kendra P. Kuhl et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces

(2014) Chuan Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

The influence of pH on the reduction of CO and CO2 to hydrocarbons on copper electrodes

(2013) Klaas Jan P. Schouten et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Electroreduction of Carbon Dioxide to Methane on Copper, Copper–Silver, and Copper–Gold Catalysts: A DFT Study

(2013) Pussana Hirunsit   Journal of Physical Chemistry C

CO2 Electroreduction on Well-Defined Bimetallic Surfaces: Cu Overlayers on Pt(111) and Pt(211)

(2013) Ana Sofia Varela et al.   Journal of Physical Chemistry C

Controlling Catalytic Selectivities during CO2 Electroreduction on Thin Cu Metal Overlayers

(2013) Rulle Reske et al.   Journal of Physical Chemistry Letters

Electrochemical carbon dioxide and bicarbonate reduction on copper in weakly alkaline media

(2013) R. Kortlever et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Modeling CO2 reduction on Pt(111)

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

CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional

(2012) Felix Studt et al.   CATALYSIS LETTERS

The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (111)

(2012) Líney Árnadóttir et al.   CHEMICAL PHYSICS LETTERS

New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces

(2012) Kendra P. Kuhl et al.   Energy & Environmental Science

Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes

(2012) Sigrídur Gudmundsdóttir et al.   JOURNAL OF CHEMICAL PHYSICS

The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

(2012) Simon Klüpfel et al.   JOURNAL OF CHEMICAL PHYSICS

Consistent scheme for computing standard hydrogen electrode and redox potentials

(2012) Toru Matsui et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Universal transition state scaling relations for (de)hydrogenation over transition metals

(2011) S. Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A theoretical evaluation of possible transition metal electro-catalysts for N2reduction

(2011) Egill Skúlason et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction

(2011) Wei Tang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Standard hydrogen electrode and potential of zero charge in density functional calculations

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

Simulation of surface processes

(2011) H. Jonsson   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes

(2011) K. J. P. Schouten et al.   Chemical Science

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

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

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Prospects of CO2 Utilization via Direct Heterogeneous Electrochemical Reduction

(2010) Devin T. Whipple et al.   Journal of Physical Chemistry Letters

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

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