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

Cheng, Mu-Jeng; Clark, Ezra L.; Pham, Hieu H.; Bell, Alexis T.; Head-Gordon, Martin

doi:10.1021/acscatal.6b01393

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

Journal Article · Fri Sep 23 00:00:00 EDT 2016 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.6b01393· OSTI ID:1377572

Cheng, Mu-Jeng ^[1]; Clark, Ezra L. ^[2]; Pham, Hieu H. ^[3]; Bell, Alexis T. ^[2]; Head-Gordon, Martin ^[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
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
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis

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) + CH_4(g); whereas, for Rh@Ag(100), the pathway is *CO → *CHO → *CH₂O→ *OCH₃ → *O + CH_4(g) → *OH + CH_4(g) →* + H₂O_(l) + CH_4(g). The minimum applied voltages to drive the two electrocatalytic systems are -1.01 and -1.12 V_RHE 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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0004993

OSTI ID:: 1377572

Journal Information:: ACS Catalysis, Vol. 6, Issue 11; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 146 works

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Influence of Coordination Environment of Anchored Single‐Site Cobalt Catalyst on CO ₂ Hydrogenation Jimenez, Juan D.; Wen, Cun; Royko, Michael M. ChemCatChem, Vol. 12, Issue 3 https://doi.org/10.1002/cctc.201901676	journal	December 2019
Heterogeneous catalysts for catalytic CO2 conversion into value-added chemicals Whang, Ho Seok; Lim, Jinkyu; Choi, Min Suk BMC Chemical Engineering, Vol. 1, Issue 1 https://doi.org/10.1186/s42480-019-0007-7	journal	March 2019
The Functionality of Surface Hydroxy Groups on the Selectivity and Activity of Carbon Dioxide Reduction over Cuprous Oxide in Aqueous Solutions Yang, Piaoping; Zhao, Zhi-Jian; Chang, Xiaoxia Angewandte Chemie International Edition, Vol. 57, Issue 26 https://doi.org/10.1002/anie.201801463	journal	May 2018
Living Atomically Dispersed Cu Ultrathin TiO ₂ Nanosheet CO ₂ Reduction Photocatalyst Jiang, Zaiyong; Sun, Wei; Miao, Wenkang Advanced Science, Vol. 6, Issue 15 https://doi.org/10.1002/advs.201900289	journal	May 2019
Electrochemical reduction of CO ₂ on graphene supported transition metals – towards single atom catalysts He, Haiying; Jagvaral, Yesukhei Physical Chemistry Chemical Physics, Vol. 19, Issue 18 https://doi.org/10.1039/c7cp00915a	journal	January 2017
The Functionality of Surface Hydroxy Groups on the Selectivity and Activity of Carbon Dioxide Reduction over Cuprous Oxide in Aqueous Solutions Yang, Piaoping; Zhao, Zhi-Jian; Chang, Xiaoxia Angewandte Chemie, Vol. 130, Issue 26 https://doi.org/10.1002/ange.201801463	journal	May 2018
Potential-Dependent CO₂ Electroreduction Pathways on Cu(111) Based on an Improved Electrode/Aqueous Interface Model: Determination of the Origin of the Overpotentials Ou, Lihui; Zhao, Kexin ACS Omega, Vol. 4, Issue 17 https://doi.org/10.1021/acsomega.9b01917	journal	October 2019

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
CO2 reduction
density functional theory
electrocatalysis
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single-atom alloys

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

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