Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

Cheng, Tao; Xiao, Hai; Goddard, William A.

doi:10.1021/jacs.7b03300

Title: Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

Abstract

Recent experiments show that the grain boundaries (GBs) of copper nanoparticles (NPs) lead to an outstanding performance in reducing CO₂ and CO to alcohol products. We report here multiscale simulations that simulate experimental synthesis conditions to predict the structure of a 10 nm Cu NP (158 555 atoms). To identify active sites, we first predict the CO binding at a large number of sites and select four exhibiting CO binding stronger than the (211) step surface. Then, we predict the formation energy of the *OCCOH intermediate as a descriptor for C–C coupling, identifying two active sites, both of which have an under-coordinated surface square site adjacent to a subsurface stacking fault. As a result, we then propose a periodic Cu surface (4 by 4 supercell) with a similar site that substantially decreases the formation energy of *OCCOH, by 0.14 eV.

Authors:

^[1];

^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States)

Publication Date:: Wed Aug 16 00:00:00 EDT 2017

Research Org.:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1467599

Grant/Contract Number:: SC0004993

Resource Type:: Accepted Manuscript

Journal Name:: Journal of the American Chemical Society

Additional Journal Information:: Journal Volume: 139; Journal Issue: 34; Journal ID: ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Cheng, Tao, Xiao, Hai, and Goddard, William A. Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance.  United States: N. p., 2017. 
Web.  doi:10.1021/jacs.7b03300.

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                    Cheng, Tao, Xiao, Hai, & Goddard, William A. Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance.  United States.  https://doi.org/10.1021/jacs.7b03300

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                    Cheng, Tao, Xiao, Hai, and Goddard, William A. Wed .  
"Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance".  United States.  https://doi.org/10.1021/jacs.7b03300.  https://www.osti.gov/servlets/purl/1467599.

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@article{osti_1467599,

  title        = {Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance},

  author       = {Cheng, Tao and Xiao, Hai and Goddard, William A.},

  abstractNote = {Recent experiments show that the grain boundaries (GBs) of copper nanoparticles (NPs) lead to an outstanding performance in reducing CO2 and CO to alcohol products. We report here multiscale simulations that simulate experimental synthesis conditions to predict the structure of a 10 nm Cu NP (158 555 atoms). To identify active sites, we first predict the CO binding at a large number of sites and select four exhibiting CO binding stronger than the (211) step surface. Then, we predict the formation energy of the *OCCOH intermediate as a descriptor for C–C coupling, identifying two active sites, both of which have an under-coordinated surface square site adjacent to a subsurface stacking fault. As a result, we then propose a periodic Cu surface (4 by 4 supercell) with a similar site that substantially decreases the formation energy of *OCCOH, by 0.14 eV.},

  doi          = {10.1021/jacs.7b03300},

  journal      = {Journal of the American Chemical Society},

  number       = 34,

  volume       = 139,

  place        = {United States},

  year         = {Wed Aug 16 00:00:00 EDT 2017},

  month        = {Wed Aug 16 00:00:00 EDT 2017}

}

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Title: Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

Abstract

Citation Formats

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

A review of the aqueous electrochemical reduction of CO2 to hydrocarbons at copper journal, August 2006

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

Electrochemical CO2 Reduction on Metal Electrodes book, January 2008

“Deactivation of copper electrode” in electrochemical reduction of CO2 journal, September 2005

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

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

Reaction Mechanisms for the Electrochemical Reduction of CO 2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water journal, October 2016

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces journal, August 2011

A comprehensive review on PEM water electrolysis journal, April 2013

Efficient Reduction of CO 2 to CO with High Current Density Using in Situ or ex Situ Prepared Bi-Based Materials journal, May 2014

Catalysts and Reaction Pathways for the Electrochemical Reduction of Carbon Dioxide journal, September 2015

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

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

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K journal, February 2017

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 journal, November 2015

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

A Direct Grain-Boundary-Activity Correlation for CO Electroreduction on Cu Nanoparticles journal, March 2016

Probing the Active Surface Sites for CO Reduction on Oxide-Derived Copper Electrocatalysts journal, July 2015

Thermal desorption of gases journal, July 1962

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

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Enhancing C–C bond formation by surface strain: a computational investigation for C2 and C3 intermediate formation on strained Cu surfaces journal, January 2019

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A Step Closer to the Electrochemical Production of Liquid Fuels
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A review of the aqueous electrochemical reduction of CO₂ to hydrocarbons at copper
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New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
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“Deactivation of copper electrode” in electrochemical reduction of CO2
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How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
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Selectivity of CO ₂ Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps
journal, January 2013

Reaction Mechanisms for the Electrochemical Reduction of CO ₂ to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water
journal, October 2016

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces
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A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes
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Two Pathways for the Formation of Ethylene in CO Reduction on Single-Crystal Copper Electrodes
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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
journal, February 2017

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
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Electroreduction of carbon monoxide to liquid fuel on oxide-derived nanocrystalline copper
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Probing the Active Surface Sites for CO Reduction on Oxide-Derived Copper Electrocatalysts
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Thermal desorption of gases
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Theoretical Considerations on the Electroreduction of CO to C ₂ Species on Cu(100) Electrodes
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journal, February 2017

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journal, August 2019

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journal, September 2019

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journal, December 2018

Evidence for product-specific active sites on oxide-derived Cu catalysts for electrochemical CO2 reduction
journal, December 2018

Efficient electrocatalytic conversion of carbon monoxide to propanol using fragmented copper
journal, February 2019

Atomically Defined Undercoordinated Active Sites for Highly Efficient CO ₂ Electroreduction
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journal, April 2019

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper
journal, April 2019

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces
journal, August 2018

Enhancing C–C bond formation by surface strain: a computational investigation for C2 and C3 intermediate formation on strained Cu surfaces
journal, January 2019

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journal, January 2018

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journal, December 2019

Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics
journal, March 2019

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journal, January 2018

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