(Q41990520)

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

scientific article published on 6 February 2017

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scholarly article

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Europe PubMed Central

PMC publication ID

14 October 2017

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

1 reference

Europe PubMed Central

PMC publication ID

14 October 2017

William Andrew Goddard III

3

1 reference

Europe PubMed Central

PMC publication ID

14 October 2017

object named as

Hai Xiao

2

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object named as

Tao Cheng

1

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language of work or name

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publication date

6 February 2017

1 reference

Europe PubMed Central

PMC publication ID

14 October 2017

Proceedings of the National Academy of Sciences of the United States of America

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Europe PubMed Central

PMC publication ID

14 October 2017

114

1 reference

Europe PubMed Central

PMC publication ID

14 October 2017

8

1 reference

Europe PubMed Central

PMC publication ID

14 October 2017

1795-1800

1 reference

Europe PubMed Central

PMC publication ID

14 October 2017

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

1 reference

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Catalysts and Reaction Pathways for the Electrochemical Reduction of Carbon Dioxide

1 reference

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5 June 2018

Enhanced electrochemical methanation of carbon dioxide with a dispersible nanoscale copper catalyst

1 reference

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Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases

1 reference

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5 June 2018

Tracing the minimum-energy path on the free-energy surface

1 reference

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5 June 2018

Escaping free-energy minima

1 reference

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5 June 2018

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

1 reference

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5 June 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5338443

18 August 2018

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.

1 reference

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18 August 2018

Electrochemical Barriers Made Simple

1 reference

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18 August 2018

Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction

1 reference

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

1 reference

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18 August 2018

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.

1 reference

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18 August 2018

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

1 reference

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18 August 2018

Selectivity of CO(2) reduction on copper electrodes: the role of the kinetics of elementary steps

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5338443

18 August 2018

Two pathways for the formation of ethylene in CO reduction on single-crystal copper electrodes.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5338443

18 August 2018

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

1 reference

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18 August 2018

A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.

1 reference

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18 August 2018

Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.

1 reference

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18 August 2018

Electrochemical CO2 Reduction on Metal Electrodes

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1612106114

21 January 2018

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1612106114

21 January 2018

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1612106114

21 January 2018

Reconstruction of Cu(100) Electrode Surfaces during Hydrogen Evolution

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1612106114

21 January 2018

Assessing the Accuracy of Metadynamics†

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1612106114

21 January 2018

Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

1 reference

https://pubmed.ncbi.nlm.nih.gov/28167767

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A step closer to the electrochemical production of liquid fuels

1 reference

https://pubmed.ncbi.nlm.nih.gov/28167767

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Ab initiomolecular dynamics for liquid metals

1 reference

https://pubmed.ncbi.nlm.nih.gov/28167767

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Theoretical considerations on the electroreduction of CO to C2 species on Cu(100) electrodes

1 reference

https://pubmed.ncbi.nlm.nih.gov/28167767

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

1 reference

https://pubmed.ncbi.nlm.nih.gov/28167767

12 December 2020

based on heuristic

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Joint density-functional theory: ab initio study of Cr2O3 surface chemistry in solution

1 reference

https://pubmed.ncbi.nlm.nih.gov/28167767

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1073/PNAS.1612106114

1 reference

Europe PubMed Central

PMC publication ID

14 October 2017

2017PNAS..114.1795C

0 references

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

14 October 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

14 October 2017

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