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Title: 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

Authors:
 [1];  [1];  [1]
  1. Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1328816
Grant/Contract Number:  
SC0004993
Resource Type:
Published Article
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Name: Journal of Physical Chemistry Letters Journal Volume: 6 Journal Issue: 23; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Cheng, Tao, Xiao, Hai, and Goddard, III, William A. 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. United States: N. p., 2015. Web. doi:10.1021/acs.jpclett.5b02247.
Cheng, Tao, Xiao, Hai, & Goddard, III, William A. 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. United States. https://doi.org/10.1021/acs.jpclett.5b02247
Cheng, Tao, Xiao, Hai, and Goddard, III, William A. Tue . "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". United States. https://doi.org/10.1021/acs.jpclett.5b02247.
@article{osti_1328816,
title = {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},
author = {Cheng, Tao and Xiao, Hai and Goddard, III, William A.},
abstractNote = {},
doi = {10.1021/acs.jpclett.5b02247},
journal = {Journal of Physical Chemistry Letters},
number = 23,
volume = 6,
place = {United States},
year = {Tue Nov 17 00:00:00 EST 2015},
month = {Tue Nov 17 00:00:00 EST 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpclett.5b02247

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Cited by: 183 works
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Works referenced in this record:

Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes
journal, June 2013

  • Calle-Vallejo, Federico; Koper, Marc T. M.
  • Angewandte Chemie International Edition, Vol. 52, Issue 28
  • DOI: 10.1002/anie.201301470

A review on the electrochemical reduction of CO2 in fuel cells, metal electrodes and molecular catalysts
journal, September 2014


Ab initio molecular dynamics simulation of the Cu(110)–water interface
journal, February 2001

  • Izvekov, Sergei; Mazzolo, Alain; VanOpdorp, Kirk
  • The Journal of Chemical Physics, Vol. 114, Issue 7
  • DOI: 10.1063/1.1342859

A Step Closer to the Electrochemical Production of Liquid Fuels
journal, July 2014

  • Schouten, Klaas Jan P.; Calle-Vallejo, Federico; Koper, Marc T. M.
  • Angewandte Chemie International Edition, Vol. 53, Issue 41
  • DOI: 10.1002/anie.201406174

A porous proton-relaying metal-organic framework material that accelerates electrochemical hydrogen evolution
journal, September 2015

  • Hod, Idan; Deria, Pravas; Bury, Wojciech
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9304

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
journal, September 2010

  • van Duin, Adri C. T.; Bryantsev, Vyacheslav S.; Diallo, Mamadou S.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 35
  • DOI: 10.1021/jp102272z

CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment
journal, September 2012


First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)
journal, January 2009

  • Janik, Michael J.; Taylor, Christopher D.; Neurock, Matthew
  • Journal of The Electrochemical Society, Vol. 156, Issue 1
  • DOI: 10.1149/1.3008005

Electroreduction of carbon monoxide to liquid fuel on oxide-derived nanocrystalline copper
journal, April 2014

  • Li, Christina W.; Ciston, Jim; Kanan, Matthew W.
  • Nature, Vol. 508, Issue 7497
  • DOI: 10.1038/nature13249

Electrochemical CO2 Reduction on Metal Electrodes
book, January 2008


Thermodynamics of H 2 O Splitting and H 2 Formation at the Cu(110)–Water Interface
journal, June 2015

  • Lousada, Cláudio M.; Johansson, Adam Johannes; Korzhavyi, Pavel A.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 25
  • DOI: 10.1021/acs.jpcc.5b01154

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
journal, March 1977

  • Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C.
  • Journal of Computational Physics, Vol. 23, Issue 3
  • DOI: 10.1016/0021-9991(77)90098-5

Tracing the minimum-energy path on the free-energy surface
journal, August 2005

  • Fleurat-Lessard, Paul; Ziegler, Tom
  • The Journal of Chemical Physics, Vol. 123, Issue 8
  • DOI: 10.1063/1.1948367

Oxygen reduction and hydrogen evolution–oxidation reactions on Cu(hkl) surfaces
journal, January 2000


The influence of pH on the reduction of CO and CO 2 to hydrocarbons on copper electrodes
journal, March 2014

  • Schouten, Klaas Jan P.; Pérez Gallent, Elena; Koper, Marc T. M.
  • Journal of Electroanalytical Chemistry, Vol. 716
  • DOI: 10.1016/j.jelechem.2013.08.033

Particle Size Effects in the Catalytic Electroreduction of CO 2 on Cu Nanoparticles
journal, May 2014

  • Reske, Rulle; Mistry, Hemma; Behafarid, Farzad
  • Journal of the American Chemical Society, Vol. 136, Issue 19
  • DOI: 10.1021/ja500328k

First-principles study of water on copper and noble metal (110) surfaces
journal, February 2008


Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes
journal, January 2013

  • Kondratenko, Evgenii V.; Mul, Guido; Baltrusaitis, Jonas
  • Energy & Environmental Science, Vol. 6, Issue 11
  • DOI: 10.1039/c3ee41272e

Overpotential for CO 2 electroreduction lowered on strained penta-twinned Cu nanowires
journal, January 2015

  • Chen, Zhengzheng; Zhang, Xu; Lu, Gang
  • Chemical Science, Vol. 6, Issue 12
  • DOI: 10.1039/C5SC02667A

PRODUCTION OF CO AND CH 4 IN ELECTROCHEMICAL REDUCTION OF CO 2 AT METAL ELECTRODES IN AQUEOUS HYDROGENCARBONATE SOLUTION
journal, November 1985

  • Hori, Yoshio; Kikuchi, Katsuhei; Suzuki, Shin
  • Chemistry Letters, Vol. 14, Issue 11
  • DOI: 10.1246/cl.1985.1695

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces
journal, January 2014

  • Shi, Chuan; Hansen, Heine A.; Lausche, Adam C.
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 10
  • DOI: 10.1039/c3cp54822h

Electrochemical reduction of carbon dioxide at various series of copper single crystal electrodes
journal, May 2003


Competition between CO 2 Reduction and H 2 Evolution on Transition-Metal Electrocatalysts
journal, September 2014

  • Zhang, Yin-Jia; Sethuraman, Vijay; Michalsky, Ronald
  • ACS Catalysis, Vol. 4, Issue 10
  • DOI: 10.1021/cs5012298

Trends in the Exchange Current for Hydrogen Evolution
journal, January 2005

  • Nørskov, J. K.; Bligaard, T.; Logadottir, A.
  • Journal of The Electrochemical Society, Vol. 152, Issue 3
  • DOI: 10.1149/1.1856988

Heterogeneous catalytic conversion of CO 2 : a comprehensive theoretical review
journal, January 2015

  • Li, Yawei; Chan, Siew Hwa; Sun, Qiang
  • Nanoscale, Vol. 7, Issue 19
  • DOI: 10.1039/C5NR00092K

Theoretical Insights into a CO Dimerization Mechanism in CO 2 Electroreduction
journal, May 2015

  • Montoya, Joseph H.; Shi, Chuan; Chan, Karen
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 11
  • DOI: 10.1021/acs.jpclett.5b00722

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Covalent organic frameworks comprising cobalt porphyrins for catalytic CO 2 reduction in water
journal, August 2015


Molecular-Level Modeling of Anode and Cathode Electrocatalysis for PEM Fuel Cells
book, January 2009


Selective Heterogeneous CO 2 Electroreduction to Methanol
journal, January 2015

  • Back, Seoin; Kim, Heejin; Jung, Yousung
  • ACS Catalysis, Vol. 5, Issue 2
  • DOI: 10.1021/cs501600x

A molecular perspective of water at metal interfaces
journal, July 2012

  • Carrasco, Javier; Hodgson, Andrew; Michaelides, Angelos
  • Nature Materials, Vol. 11, Issue 8
  • DOI: 10.1038/nmat3354

Electrochemical CO 2 Reduction: Recent Advances and Current Trends
journal, September 2014

  • Jones, John-Paul; Prakash, G. K. Surya; Olah, George A.
  • Israel Journal of Chemistry, Vol. 54, Issue 10
  • DOI: 10.1002/ijch.201400081

Two Pathways for the Formation of Ethylene in CO Reduction on Single-Crystal Copper Electrodes
journal, June 2012

  • Schouten, Klaas Jan P.; Qin, Zisheng; Pérez Gallent, Elena
  • Journal of the American Chemical Society, Vol. 134, Issue 24
  • DOI: 10.1021/ja302668n

Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps
journal, January 2013

  • Nie, Xiaowa; Esopi, Monica R.; Janik, Michael J.
  • Angewandte Chemie International Edition, Vol. 52, Issue 9
  • DOI: 10.1002/anie.201208320

CO 2 Electrochemical Reduction to Methane and Methanol on Copper-Based Alloys: Theoretical Insight
journal, April 2015

  • Hirunsit, Pussana; Soodsawang, Wiwaporn; Limtrakul, Jumras
  • The Journal of Physical Chemistry C, Vol. 119, Issue 15
  • DOI: 10.1021/acs.jpcc.5b01574

Highly Dense Cu Nanowires for Low-Overpotential CO2 Reduction
journal, September 2015


A Local Proton Source Enhances CO 2 Electroreduction to CO by a Molecular Fe Catalyst
journal, October 2012


Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
journal, June 2003


The Evolution of the Polycrystalline Copper Surface, First to Cu(111) and Then to Cu(100), at a Fixed CO 2 RR Potential: A Study by Operando EC-STM
journal, December 2014

  • Kim, Youn-Geun; Baricuatro, Jack Hess; Javier, Alnald
  • Langmuir, Vol. 30, Issue 50
  • DOI: 10.1021/la504445g

Electrocatalytic reduction of carbon dioxide to carbon monoxide and methane at an immobilized cobalt protoporphyrin
journal, September 2015

  • Shen, Jing; Kortlever, Ruud; Kas, Recep
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9177

Electrochemical Barriers Made Simple
journal, June 2015


Enhanced Electrochemical Methanation of Carbon Dioxide with a Dispersible Nanoscale Copper Catalyst
journal, September 2014

  • Manthiram, Karthish; Beberwyck, Brandon J.; Alivisatos, A. Paul
  • Journal of the American Chemical Society, Vol. 136, Issue 38
  • DOI: 10.1021/ja5065284

Constrained reaction coordinate dynamics for the simulation of rare events
journal, April 1989


Activity Descriptors for CO 2 Electroreduction to Methane on Transition-Metal Catalysts
journal, January 2012

  • Peterson, Andrew A.; Nørskov, Jens K.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 2
  • DOI: 10.1021/jz201461p

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
journal, January 2010

  • Peterson, Andrew A.; Abild-Pedersen, Frank; Studt, Felix
  • Energy & Environmental Science, Vol. 3, Issue 9
  • DOI: 10.1039/c0ee00071j

Anions dramatically enhance proton transfer through aqueous interfaces
journal, June 2012

  • Mishra, H.; Enami, S.; Nielsen, R. J.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 26
  • DOI: 10.1073/pnas.1200949109

Insights into an autonomously formed oxygen-evacuated Cu 2 O electrode for the selective production of C 2 H 4 from CO 2
journal, January 2015

  • Kim, Dahee; Lee, Seunghwa; Ocon, Joey D.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 2
  • DOI: 10.1039/C4CP03172E

Electrochemical Reduction of CO 2 at Cu Nanocluster / (101̅0) ZnO Electrodes
journal, January 2013

  • Andrews, Evan; Ren, Maoming; Wang, Fei
  • Journal of The Electrochemical Society, Vol. 160, Issue 11
  • DOI: 10.1149/2.105311jes

New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
journal, January 2012

  • Kuhl, Kendra P.; Cave, Etosha R.; Abram, David N.
  • Energy & Environmental Science, Vol. 5, Issue 5
  • DOI: 10.1039/c2ee21234j

Escaping free-energy minima
journal, September 2002

  • Laio, A.; Parrinello, M.
  • Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
  • DOI: 10.1073/pnas.202427399

A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes
journal, January 2011

  • Schouten, K. J. P.; Kwon, Y.; van der Ham, C. J. M.
  • Chemical Science, Vol. 2, Issue 10
  • DOI: 10.1039/c1sc00277e

Agostic Interactions and Dissociation in the First Layer of Water on Pt(111)
journal, August 2004

  • Jacob, Timo; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 126, Issue 30
  • DOI: 10.1021/ja049920y