Related references
Note: Only part of the references are listed.Engineering Catalyst-Electrolyte Microenvironments to Optimize the Activity and Selectivity for the Electrochemical Reduction of CO2 on Cu and Ag
Justin C. Bui et al.
ACCOUNTS OF CHEMICAL RESEARCH (2022)
Identification of Cu(100)/Cu(111) Interfaces as Superior Active Sites for CO Dimerization During CO2 Electroreduction
Zhi-Zheng Wu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)
The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes
Mariana C. O. Monteiro et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)
How pH affects electrochemical processes Three mechanisms underlie the impact of pH on the activity of electrochemical reactions
Nitish Govindarajan et al.
SCIENCE (2022)
Screening Surface Structure-Electrochemical Activity Relationshipsof Copper Electrodes under CO2Electroreduction Conditions
Oluwasegun J. Wahab et al.
ACS CATALYSIS (2022)
Towards constant potential modeling of CO-CO coupling at liquid water-Cu(100) interfaces
Henrik H. Kristoffersen et al.
JOURNAL OF CATALYSIS (2021)
Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory
Qing Zhao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Absence of CO2 electroreduction on copper, gold and silver electrodes without metal cations in solution
Mariana C. O. Monteiro et al.
NATURE CATALYSIS (2021)
Accelerated discovery of CO2 electrocatalysts using active machine learning
Miao Zhong et al.
NATURE (2020)
Highly Electrocatalytic Ethylene Production from CO2 on Nanodefective Cu Nanosheets
Bingxing Zhang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Revisiting Competing Paths in Electrochemical CO2 Reduction on Copper via Embedded Correlated Wavefunction Theory
Qing Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111)
Qing Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
A few basic concepts in electrochemical carbon dioxide reduction
Karen Chan
NATURE COMMUNICATIONS (2020)
Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction
Thomas Ludwig et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Electrochemical CO2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design
Md Golam Kibria et al.
ADVANCED MATERIALS (2019)
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte
Stephanie Nitopi et al.
CHEMICAL REVIEWS (2019)
Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT plus U Improve Paradoxical Descriptions of Surface Chemistry?
Qing Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels
Yuvraj Y. Birdja et al.
NATURE ENERGY (2019)
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction
Shenzhen Xu et al.
CHEMICAL REVIEWS (2019)
Implicit self-consistent electrolyte model in plane-wave density-functional theory
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
Xinyan Liu et al.
NATURE COMMUNICATIONS (2019)
Understanding cation effects in electrochemical CO2 reduction
Stefan Ringe et al.
ENERGY & ENVIRONMENTAL SCIENCE (2019)
Dopant-induced electron localization drives CO2 reduction to C-2 hydrocarbons
Yansong Zhou et al.
NATURE CHEMISTRY (2018)
Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products
Alejandro J. Garza et al.
ACS CATALYSIS (2018)
Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)
Hai Xiao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces
Shaama Mallikarjun Sharada et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Structure- and Potential-Dependent Cation Effects on CO Reduction at Copper Single-Crystal Electrodes
Elena Perez-Gallent et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K
Tao Cheng et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Spectroscopic Observation of a Hydrogenated CODimer Intermediate During CO Reduction on Cu(100) Electrodes
Elena Perez-Gallent et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived Copper
Erlend Bertheussen et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Facet Dependence of CO2 Reduction Paths on Cu Electrodes
Wenjia Luo et al.
ACS CATALYSIS (2016)
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)
Hai Xiao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Electric Field Effects in Electrochemical CO2 Reduction
Leanne D. Chen et al.
ACS CATALYSIS (2016)
Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states
Kuang Yu et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction
Joseph H. Montoya et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Catalysts and Reaction Pathways for the Electrochemical Reduction of Carbon Dioxide
Ruud Kortlever et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
Jess Wellendorff et al.
SURFACE SCIENCE (2015)
Embedded Correlated Wavefunction Schemes: Theory and Applications
Florian Libisch et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
The influence of pH on the reduction of CO and CO2 to hydrocarbons on copper electrodes
Klaas Jan P. Schouten et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2014)
Theoretical Considerations on the Electroreduction of CO to C2 Species on Cu(100) Electrodes
Federico Calle-Vallejo et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
Kendra P. Kuhl et al.
ENERGY & ENVIRONMENTAL SCIENCE (2012)
Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L
Sijie Luo et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Two Pathways for the Formation of Ethylene in CO Reduction on Single-Crystal Copper Electrodes
Klaas Jan P. Schouten et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
Jess Wellendorff et al.
PHYSICAL REVIEW B (2012)
Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection
Florian Libisch et al.
PHYSICAL REVIEW LETTERS (2012)
Molpro: a general-purpose quantum chemistry program package
Hans-Joachim Werner et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Quantum mechanical embedding theory based on a unique embedding potential
Chen Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A new mechanism for the selectivity to C-1 and C-2 species in the electrochemical reduction of carbon dioxide on copper electrodes
K. J. P. Schouten et al.
CHEMICAL SCIENCE (2011)
The complete active space SCF method in a fock-matrix-based super-CI formulation
Björn O. Roos
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A grid-based Bader analysis algorithm without lattice bias
W. Tang et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Advances in correlated electronic structure methods for solids, surfaces, and nanostructures
Patrick Huang et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
Embedded configuration interaction description of CO on Cu(111): Resolution of the site preference conundrum
Sahar Sharifzadeh et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
CO adsorption on the Cu(111) surface: A density functional study
M Neef et al.
SURFACE SCIENCE (2006)
A density-functional model of the dispersion interaction
AD Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
G Ghigo et al.
CHEMICAL PHYSICS LETTERS (2004)
A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Determination of site specific adsorption energies of CO on copper
S Vollmer et al.
CATALYSIS LETTERS (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Multireference perturbation theory for large restricted and selected active space reference wave functions
P Celani et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Share Paper
