Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

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

doi:10.1021/jacs.6b08534

Cited by 453CO2 Reduction Techniques and CatalystsElectrocatalysts for Energy ConversionCatalysts for Methane Reforming

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

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Cheng, Tao, Xiao, Hai, Goddard, William A.·2016·Journal of the American Chemical Society

DOI 10.1021/jacs.6b08534

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Abstract

Copper is the only elemental metal that reduces a significant fraction of CO 2 to hydrocarbons and alcohols, but the atomistic reaction mechanism that controls the product distributions is not known because it has not been possible to detect the reaction intermediates on the electrode surface experimentally, or to carry out Quantum Mechanics (QM) calculations with a realistic description of the electrolyte (water). Here, we carry out QM calculations with an explicit description of water on the Cu(100) surface (experimentally shown to be stable under CO 2 reduction reaction conditions) to examine the initial reaction pathways to form CO and formate (HCOO – ) from CO 2 through free energy calculations at 298 K and pH 7. We find that CO formation proceeds from physisorbed CO 2 to chemisorbed CO 2 (*CO 2 δ− ), with a free energy barrier of Δ G ⧧ = 0.43 eV, the rate-determining step (RDS). The subsequent barriers of protonating *CO 2 δ− to form COOH* and then dissociating COOH* to form *CO are 0.37 and 0.30 eV, respectively. HCOO – formation proceeds through a very different pathway in which physisorbed CO 2 reacts directly with a surface H* (along with electron transfer), leading to Δ G ⧧ = 0.80 eV. Thus, the competition between CO formation and HCOO – formation occurs in the first electron-transfer step. On Cu(100), the RDS for CO formation is lower, making CO the predominant product. Thus, to alter the product distribution, we need to control this first step of CO 2 binding, which might involve controlling pH, alloying, or changing the structure at the nanoscale.

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Cheng et al. using an explicit water model showed that CO formation proceeds from physisorbed CO2 to chemisorbed CO2 (*CO2δ-), with a free energy barrier of 0.43 eV.
“A detailed study at pH 7 was performed by Cheng et al. using an explicit water model to study the CO formation pathway.[38] In contrast with previously proposed models, CO formation was shown to proceed from physisorbed CO2 to chemisorbed CO2 (*CO2 δ-), with a free energy barrier of 0.43 eV (Figure 2, top orange pathway).”
From Electrochemical CO 2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design (2019) · cites this paper as [38]
Later studies revealed inaccuracies in calculating reaction energies in the vacuum approach resulting from the omission of electric field and solvation effects during the simulation.
“However, later studies revealed inaccuracies in calculating reaction energies in this approach.[34-37][38] resulting from the omission of electric field and solvation effects during the simulation.”
From Electrochemical CO 2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design (2019) · cites this paper as [38]

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Reaction mechanisms for the electrochemical reduction of CO_2 on the Cu(100) surface from quantum mechanics free energy calculations with explicit water
Cheng, T., Xiao, H. Y., & Goddard, W. A. (2017) · CaltechAUTHORS (California Institute of Technology)
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Authors: Cheng, T., Xiao, H., & Goddard, W. A.
Affiliations: California Institute of Technology (US)
Corresponding author: Goddard, William A.
ORCID: Cheng, Tao
Xiao, Hai
Goddard, William A.
Venue: Journal of the American Chemical Society
Publisher: American Chemical Society (ACS)
Published: 2016-10-17
Volume: 138
Issue: 42
Pages: 13802-13805
ISSN: 0002-7863 (ISSN-L)
1520-5126
DOI: 10.1021/jacs.6b08534
OpenAlex: W2529973511
Cited by: 453
References: 34
Citations by year: 2026: 39 · 2025: 51 · 2024: 60 · 2023: 56 · 2022: 39 · 2021: 60 · 2020: 54 · 2019: 35 · 2018: 39 · 2017: 20
FWCI: 8.51
Type: journal article
Language: en
Open access: green
www.osti.gov
Locations: Journal of the American Chemical Society (publishedVersion)
PubMed (publishedVersion)
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
CaltechAUTHORS (California Institute of Technology) (submittedVersion)
Funders: Office of Science (DE-SC0004993)
Topics: Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
Physical Sciences › Chemical Engineering › Catalysis › Catalysts for Methane Reforming
Keywords: electrochemical CO2 reduction, copper electrode, Cu(100) surface, reaction mechanism, CO formation, formate formation, explicit water, activation barrier, rate-determining step, CO2 chemisorption, protonation, surface hydroxyl groups, product distribution

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Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

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