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Title: Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons

Abstract

Electrocatalytic reduction of CO2 to energy-rich hydrocarbons such as alkanes, alkenes, and alcohols is a very challenging task. So far, only copper has proven to be capable of such a conversion. Here, we report density functional theory (DFT) calculations combined with the Poisson-Boltzmann implicit solvation model to show that single-atom alloys (SAAs) are promising electrocatalysts for CO2 reduction to C 1 hydrocarbons in aqueous solution. The majority component of the SAAs studied is either gold or silver, in combination with isolated single atoms, M (M = Cu, Ni, Pd, Pt, Co, Rh, and Ir), replacing surface atoms. We envision that the SAA behaves as a one-pot tandem catalyst: first gold (or silver) reduces CO2 to CO, and the newly formed CO is then captured by M and is further reduced to C 1 hydrocarbons such as methane or methanol. We studied 28 SAAs, and found about half of them selectively favor the CO2 reduction reaction over the competing hydrogen evolution reaction. Most of those promising SAAs contain M = Co, Rh, or Ir. The reaction mechanism of two SAAs, Rh@Au(100) and Rh@Ag(100), is explored in detail. Both of them reduce CO2 to methane but via different pathways. For Rh@Au(100), reductionmore » occurs through the pathway *CO → *CHO → *CHOH → *CH + H2O(l) → *CH2 + H2O(l) → *CH3 + H2O(l) → * + H2O(l) + CH4(g); whereas, for Rh@Ag(100), the pathway is *CO → *CHO → *CH2O→ *OCH3 → *O + CH4(g) → *OH + CH4(g) →* + H2O(l) + CH4(g). The minimum applied voltages to drive the two electrocatalytic systems are -1.01 and -1.12 VRHE for Rh@Au(100) and Rh@Ag(100), respectively, at which the Faradaic efficiencies for CO2 reduction to CO are 60% for gold and 90% for silver. This suggests that SAA can efficiently reduce CO2 to methane with as small as 40% loss to the hydrogen evolution reaction for Rh@Au(100) and as small as 10% for Rh@Ag(100). Lastly, we hope these computational results can stimulate experimental efforts to explore the use of SAA to catalyze CO2 electrochemical reduction to hydrocarbons.« less

Authors:
 [1];  [2];  [3];  [2];  [1]
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis; Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis; Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis
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:
1377572
Grant/Contract Number:  
AC02-05CH11231; SC0004993
Resource Type:
Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 6; Journal Issue: 11; 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; 36 MATERIALS SCIENCE; CO2 reduction; density functional theory; electrocatalysis; one-pot tandem catalyst; single-atom alloys

Citation Formats

Cheng, Mu-Jeng, Clark, Ezra L., Pham, Hieu H., Bell, Alexis T., and Head-Gordon, Martin. Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons. United States: N. p., 2016. Web. doi:10.1021/acscatal.6b01393.
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Cheng, Mu-Jeng, Clark, Ezra L., Pham, Hieu H., Bell, Alexis T., & Head-Gordon, Martin. Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons. United States. https://doi.org/10.1021/acscatal.6b01393
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Cheng, Mu-Jeng, Clark, Ezra L., Pham, Hieu H., Bell, Alexis T., and Head-Gordon, Martin. Fri . "Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons". United States. https://doi.org/10.1021/acscatal.6b01393. https://www.osti.gov/servlets/purl/1377572.
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@article{osti_1377572,
title = {Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons},
author = {Cheng, Mu-Jeng and Clark, Ezra L. and Pham, Hieu H. and Bell, Alexis T. and Head-Gordon, Martin},
abstractNote = {Electrocatalytic reduction of CO2 to energy-rich hydrocarbons such as alkanes, alkenes, and alcohols is a very challenging task. So far, only copper has proven to be capable of such a conversion. Here, we report density functional theory (DFT) calculations combined with the Poisson-Boltzmann implicit solvation model to show that single-atom alloys (SAAs) are promising electrocatalysts for CO2 reduction to C 1 hydrocarbons in aqueous solution. The majority component of the SAAs studied is either gold or silver, in combination with isolated single atoms, M (M = Cu, Ni, Pd, Pt, Co, Rh, and Ir), replacing surface atoms. We envision that the SAA behaves as a one-pot tandem catalyst: first gold (or silver) reduces CO2 to CO, and the newly formed CO is then captured by M and is further reduced to C 1 hydrocarbons such as methane or methanol. We studied 28 SAAs, and found about half of them selectively favor the CO2 reduction reaction over the competing hydrogen evolution reaction. Most of those promising SAAs contain M = Co, Rh, or Ir. The reaction mechanism of two SAAs, Rh@Au(100) and Rh@Ag(100), is explored in detail. Both of them reduce CO2 to methane but via different pathways. For Rh@Au(100), reduction occurs through the pathway *CO → *CHO → *CHOH → *CH + H2O(l) → *CH2 + H2O(l) → *CH3 + H2O(l) → * + H2O(l) + CH4(g); whereas, for Rh@Ag(100), the pathway is *CO → *CHO → *CH2O→ *OCH3 → *O + CH4(g) → *OH + CH4(g) →* + H2O(l) + CH4(g). The minimum applied voltages to drive the two electrocatalytic systems are -1.01 and -1.12 VRHE for Rh@Au(100) and Rh@Ag(100), respectively, at which the Faradaic efficiencies for CO2 reduction to CO are 60% for gold and 90% for silver. This suggests that SAA can efficiently reduce CO2 to methane with as small as 40% loss to the hydrogen evolution reaction for Rh@Au(100) and as small as 10% for Rh@Ag(100). Lastly, we hope these computational results can stimulate experimental efforts to explore the use of SAA to catalyze CO2 electrochemical reduction to hydrocarbons.},
doi = {10.1021/acscatal.6b01393},
journal = {ACS Catalysis},
number = 11,
volume = 6,
place = {United States},
year = {Fri Sep 23 00:00:00 EDT 2016},
month = {Fri Sep 23 00:00:00 EDT 2016}
}
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https://doi.org/10.1021/acscatal.6b01393
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    Recent Progress in the Theoretical Investigation of Electrocatalytic Reduction of CO 2
    journal, April 2018

    • Tian, Ziqi; Priest, Chad; Chen, Liang
    • Advanced Theory and Simulations, Vol. 1, Issue 5
    • DOI: 10.1002/adts.201800004

    The Synergy of Dilute Pd and Surface Oxygen Species for Methane Upgrading on Au 3 Pd(111)
    journal, September 2019

    Developmental trends in CO 2 methanation using various catalysts
    journal, January 2019

    • Sreedhar, I.; Varun, Yaddanapudi; Singh, Satyapaul A.
    • Catalysis Science & Technology, Vol. 9, Issue 17
    • DOI: 10.1039/c9cy01234f

    Harnessing the Wisdom in Colloidal Chemistry to Make Stable Single-Atom Catalysts
    journal, July 2018

    • Hülsey, Max J.; Zhang, Jiaguang; Yan, Ning
    • Advanced Materials, Vol. 30, Issue 47
    • DOI: 10.1002/adma.201802304

    Heterogeneous single-atom catalysis
    journal, May 2018

    Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors
    journal, November 2019

    Influence of Coordination Environment of Anchored Single‐Site Cobalt Catalyst on CO 2 Hydrogenation
    journal, December 2019

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

    The Functionality of Surface Hydroxy Groups on the Selectivity and Activity of Carbon Dioxide Reduction over Cuprous Oxide in Aqueous Solutions
    journal, May 2018

    • Yang, Piaoping; Zhao, Zhi-Jian; Chang, Xiaoxia
    • Angewandte Chemie International Edition, Vol. 57, Issue 26
    • DOI: 10.1002/anie.201801463

    Living Atomically Dispersed Cu Ultrathin TiO 2 Nanosheet CO 2 Reduction Photocatalyst
    journal, May 2019

    Electrochemical reduction of CO 2 on graphene supported transition metals – towards single atom catalysts
    journal, January 2017

    • He, Haiying; Jagvaral, Yesukhei
    • Physical Chemistry Chemical Physics, Vol. 19, Issue 18
    • DOI: 10.1039/c7cp00915a

    The Functionality of Surface Hydroxy Groups on the Selectivity and Activity of Carbon Dioxide Reduction over Cuprous Oxide in Aqueous Solutions
    journal, May 2018

    • Yang, Piaoping; Zhao, Zhi-Jian; Chang, Xiaoxia
    • Angewandte Chemie, Vol. 130, Issue 26
    • DOI: 10.1002/ange.201801463
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