Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

CO2 Reduction on Cu at Low Overpotentials with Surface-Enhanced in Situ Spectroscopy

(2016) Jeffrey Heyes et al.   Journal of Physical Chemistry C

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

Highly selective plasma-activated copper catalysts for carbon dioxide reduction to ethylene

(2016) Hemma Mistry et al.   Nature Communications

Regulating the Product Distribution of CO Reduction by the Atomic-Level Structural Modification of the Cu Electrode Surface

(2016) Youn-Geun Kim et al.   Electrocatalysis

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

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

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

Mechanistic Insights into the Electrochemical Reduction of CO2 to CO on Nanostructured Ag Surfaces

(2015) Jonathan Rosen et al.   ACS Catalysis

Facet Dependence of CO2 Reduction Paths on Cu Electrodes

(2015) Wenjia Luo et al.   ACS Catalysis

A Step Closer to the Electrochemical Production of Liquid Fuels

(2014) Klaas Jan P. Schouten et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enhanced Electrochemical Methanation of Carbon Dioxide with a Dispersible Nanoscale Copper Catalyst

(2014) Karthish Manthiram et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Evolution of the Polycrystalline Copper Surface, First to Cu(111) and Then to Cu(100), at a Fixed CO2RR Potential: A Study by Operando EC-STM

(2014) Youn-Geun Kim et al.   LANGMUIR

Electroreduction of carbon monoxide to liquid fuel on oxide-derived nanocrystalline copper

(2014) Christina W. Li et al.   NATURE

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

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

Theoretical Considerations on the Electroreduction of CO to C2Species on Cu(100) Electrodes

(2013) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

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

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

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

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

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

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

(2010) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electrochemical Hydrogen Adsorption and Absorption. Part 1: Under-potential Deposition of Hydrogen

(2010) Gregory Jerkiewicz   Electrocatalysis

Reconstruction of Cu(100) Electrode Surfaces during Hydrogen Evolution

(2009) Hisayoshi Matsushima et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY