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Title: Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products

Abstract

On the basis of constraints from reported experimental observations and density functional theory simulations, in this paper we propose a mechanism for the reduction of CO2 to C2 products on copper electrodes. To model the effects of an applied potential bias on the reactions, calculations are carried out with a variable, fractional number of electrons on the unit cell, which is optimized so that the Fermi level matches the actual chemical potential of electrons (i.e., the applied bias); an implicit electrolyte model allows for compensation of the surface charge so that neutrality is maintained in the overall simulation cell. Our mechanism explains the presence of the seven C2 species that have been detected in the reaction, as well as other notable experimental observations. Furthermore, our results shed light on the difference in activities toward C2 products between the (100) and (111) facets of copper. Finally, we compare our methodologies and findings with those in other recent mechanistic studies of the copper-catalyzed CO2 reduction reaction.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis
  2. Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
  3. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1464161
Grant/Contract Number:  
AC02-05CH11231; SC0004993
Resource Type:
Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 8; Journal Issue: 2; Journal ID: ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; artificial photosynthesis; DFT; electrocatalysis; ethanol; ethylene; mechanisms

Citation Formats

Garza, Alejandro J., Bell, Alexis T., and Head-Gordon, Martin. Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products. United States: N. p., 2018. Web. doi:10.1021/acscatal.7b03477.
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Garza, Alejandro J., Bell, Alexis T., & Head-Gordon, Martin. Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products. United States. https://doi.org/10.1021/acscatal.7b03477
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Garza, Alejandro J., Bell, Alexis T., and Head-Gordon, Martin. Thu . "Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products". United States. https://doi.org/10.1021/acscatal.7b03477. https://www.osti.gov/servlets/purl/1464161.
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@article{osti_1464161,
title = {Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products},
author = {Garza, Alejandro J. and Bell, Alexis T. and Head-Gordon, Martin},
abstractNote = {On the basis of constraints from reported experimental observations and density functional theory simulations, in this paper we propose a mechanism for the reduction of CO2 to C2 products on copper electrodes. To model the effects of an applied potential bias on the reactions, calculations are carried out with a variable, fractional number of electrons on the unit cell, which is optimized so that the Fermi level matches the actual chemical potential of electrons (i.e., the applied bias); an implicit electrolyte model allows for compensation of the surface charge so that neutrality is maintained in the overall simulation cell. Our mechanism explains the presence of the seven C2 species that have been detected in the reaction, as well as other notable experimental observations. Furthermore, our results shed light on the difference in activities toward C2 products between the (100) and (111) facets of copper. Finally, we compare our methodologies and findings with those in other recent mechanistic studies of the copper-catalyzed CO2 reduction reaction.},
doi = {10.1021/acscatal.7b03477},
journal = {ACS Catalysis},
number = 2,
volume = 8,
place = {United States},
year = {Thu Jan 11 00:00:00 EST 2018},
month = {Thu Jan 11 00:00:00 EST 2018}
}
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Journal Article:
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https://doi.org/10.1021/acscatal.7b03477
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Figures / Tables:

Figure 1: Figure 1:: Proposed mechanism for the reduction of CO to C2 products at high potentials on Cu(100). Calculated free energies (eV) are the numbers parallel to reaction arrows, where ∆G values at U = 0 V using the CHE appear in standard font (steps involving H+ + e− can bemore » corrected to U = −1 V by subtracting 1 eV). ∆G values at U = −1 V using the CEP (at pH = 7) appear in bold font. The seven C2 products of CO2 reduction on copper are highlighted in green. Calculated free energy barriers (eV) are provided for the critical reductive step from intermediate 3 to either 4a or 4b that determines selectivity between the pathway to ethylene (purple) and ethanol (blue).« less
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    journal, January 2019

    • Huang-fu, Zhi-Chao; Song, Qian-Tong; He, Yu-Han
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 45
    • DOI: 10.1039/c9cp04346b

    Highly Selective Production of Ethylene by the Electroreduction of Carbon Monoxide
    journal, December 2019

    • Chen, Ruixue; Su, Hai‐Yan; Liu, Deyu
    • Angewandte Chemie International Edition, Vol. 59, Issue 1
    • DOI: 10.1002/anie.201910662

    Review of two‐dimensional materials for electrochemical CO 2 reduction from a theoretical perspective
    journal, April 2019

    • Zhu, Xiaorong; Li, Yafei
    • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 9, Issue 6
    • DOI: 10.1002/wcms.1416

    Carbon monoxide electroreduction as an emerging platform for carbon utilization
    journal, December 2019

    Metal-free graphdiyne doped with sp-hybridized boron and nitrogen atoms at acetylenic sites for high-efficiency electroreduction of CO 2 to CH 4 and C 2 H 4
    journal, January 2019

    • Zhao, Jia; Chen, Zhe; Zhao, Jingxiang
    • Journal of Materials Chemistry A, Vol. 7, Issue 8
    • DOI: 10.1039/c8ta11825f

    Atomic Layer Deposition of ZnO on CuO Enables Selective and Efficient Electroreduction of Carbon Dioxide to Liquid Fuels
    journal, September 2019

    • Ren, Dan; Gao, Jing; Pan, Linfeng
    • Angewandte Chemie International Edition, Vol. 58, Issue 42
    • DOI: 10.1002/anie.201909610

    Linkage Effect in the Heterogenization of Cobalt Complexes by Doped Graphene for Electrocatalytic CO 2 Reduction
    journal, August 2019

    High-rate electroreduction of carbon monoxide to multi-carbon products
    journal, August 2018

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

    • Cheng, Tao; Fortunelli, Alessandro; Goddard, William A.
    • Proceedings of the National Academy of Sciences, Vol. 116, Issue 16
    • DOI: 10.1073/pnas.1821709116

    Heterogeneous catalysts for catalytic CO2 conversion into value-added chemicals
    journal, March 2019

    Mechanism and kinetics for both thermal and electrochemical reduction of N 2 catalysed by Ru(0001) based on quantum mechanics
    journal, January 2019

    • Chen, Liang-Yu; Kuo, Tung-Chun; Hong, Zih-Siang
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 32
    • DOI: 10.1039/c9cp03187a

    Silicon-doped graphene edges: an efficient metal-free catalyst for the reduction of CO 2 into methanol and ethanol
    journal, January 2019

    • Mao, Xin; Kour, Gurpreet; Zhang, Lei
    • Catalysis Science & Technology, Vol. 9, Issue 23
    • DOI: 10.1039/c9cy01709g

    Reduction of carbon dioxide on photoexcited nanoparticles of VIII group metals
    journal, January 2019

    Regulating C–C coupling in thermocatalytic and electrocatalytic CO x conversion based on surface science
    journal, January 2019

    • Jiang, Yawen; Long, Ran; Xiong, Yujie
    • Chemical Science, Vol. 10, Issue 31
    • DOI: 10.1039/c9sc02014d

    Promises of Main Group Metal–Based Nanostructured Materials for Electrochemical CO 2 Reduction to Formate
    journal, November 2019

    Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions
    journal, January 2020

    • Shang, Rui; Steinmann, Stephan N.; Xu, Bo-Qing
    • Catalysis Science & Technology, Vol. 10, Issue 4
    • DOI: 10.1039/c9cy01935a

    Copper adparticle enabled selective electrosynthesis of n-propanol
    journal, November 2018

    pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
    journal, January 2019

    Galvanic Replacement of Electrochemically Restructured Copper Electrodes with Gold and Its Electrocatalytic Activity for Nitrate Ion Reduction
    journal, September 2018

    • Balkis, Ali; Crawford, Jessica; O’Mullane, Anthony
    • Nanomaterials, Vol. 8, Issue 10
    • DOI: 10.3390/nano8100756
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