Charting C–C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory
Abstract
The electrochemical CO2 reduction reaction (CO2RR) powered by excess zero-carbon-emission electricity to produce especially multicarbon (C2+) products could contribute to a carbon-neutral to carbon-negative economy. Foundational to the rational design of efficient, selective CO2RR electrocatalysts is mechanistic analysis of the best metal catalyst thus far identified, namely, copper (Cu), via quantum mechanical computations to complement experiments. Here, we apply embedded correlated wavefunction (ECW) theory, which regionally corrects the electron exchange-correlation error in density functional theory (DFT) approximations, to examine multiple C–C coupling steps involving adsorbed CO (*CO) and its hydrogenated derivatives on the most ubiquitous facet, Cu(111). We predict that two adsorbed hydrogenated CO species, either *COH or *CHO, are necessary precursors for C–C bond formation. The three kinetically feasible pathways involving these species yield all three possible products: *COH–CHO, *COH–*COH, and *OCH–*OCH. The most kinetically favorable path forms *COH–CHO. In contrast, standard DFT approximations arrive at qualitatively different conclusions, namely, that only *CO and *COH will prevail on the surface and their C–C coupling paths produce only *COH–*COH and *CO–*CO, with a preference for the first product. Furthermore, this work demonstrates the importance of applying qualitatively and quantitatively accurate quantum mechanical method to simulate electrochemistry in order ultimately tomore »
- Authors:
-
[2];
[3]
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544-5263
- Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, CA 90095-1592
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544-5263, Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, CA 90095-1592, Andlinger Center for Energy and the Environment, Princeton University, Princeton, NJ 08544-5263
- Publication Date:
- Research Org.:
- Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- OSTI Identifier:
- 1895198
- Alternate Identifier(s):
- OSTI ID: 1962800; OSTI ID: 1963053
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Proceedings of the National Academy of Sciences of the United States of America
- Additional Journal Information:
- Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 119 Journal Issue: 44; Journal ID: ISSN 0027-8424
- Publisher:
- Proceedings of the National Academy of Sciences
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 30 DIRECT ENERGY CONVERSION; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 54 ENVIRONMENTAL SCIENCES; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CO2 utilization; density functional theory; quantum mechanical simulations; chemical reactions; electrocatalysis; carbon dioxide; electroreduction; copper; carbon-carbon coupling; CO2 utilization, density functional theory, quantum mechanical simulations, chemical reactions
Citation Formats
Zhao, Qing, Martirez, John Mark P., and Carter, Emily A. Charting C–C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory. United States: N. p., 2022.
Web. doi:10.1073/pnas.2202931119.
Zhao, Qing, Martirez, John Mark P., & Carter, Emily A. Charting C–C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory. United States. https://doi.org/10.1073/pnas.2202931119
Zhao, Qing, Martirez, John Mark P., and Carter, Emily A. Fri .
"Charting C–C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory". United States. https://doi.org/10.1073/pnas.2202931119.
@article{osti_1895198,
title = {Charting C–C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory},
author = {Zhao, Qing and Martirez, John Mark P. and Carter, Emily A.},
abstractNote = {The electrochemical CO2 reduction reaction (CO2RR) powered by excess zero-carbon-emission electricity to produce especially multicarbon (C2+) products could contribute to a carbon-neutral to carbon-negative economy. Foundational to the rational design of efficient, selective CO2RR electrocatalysts is mechanistic analysis of the best metal catalyst thus far identified, namely, copper (Cu), via quantum mechanical computations to complement experiments. Here, we apply embedded correlated wavefunction (ECW) theory, which regionally corrects the electron exchange-correlation error in density functional theory (DFT) approximations, to examine multiple C–C coupling steps involving adsorbed CO (*CO) and its hydrogenated derivatives on the most ubiquitous facet, Cu(111). We predict that two adsorbed hydrogenated CO species, either *COH or *CHO, are necessary precursors for C–C bond formation. The three kinetically feasible pathways involving these species yield all three possible products: *COH–CHO, *COH–*COH, and *OCH–*OCH. The most kinetically favorable path forms *COH–CHO. In contrast, standard DFT approximations arrive at qualitatively different conclusions, namely, that only *CO and *COH will prevail on the surface and their C–C coupling paths produce only *COH–*COH and *CO–*CO, with a preference for the first product. Furthermore, this work demonstrates the importance of applying qualitatively and quantitatively accurate quantum mechanical method to simulate electrochemistry in order ultimately to shed light on ways to enhance selectivity toward C2+ product formation via CO2RR electrocatalysts.},
doi = {10.1073/pnas.2202931119},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 44,
volume = 119,
place = {United States},
year = {Fri Oct 28 00:00:00 EDT 2022},
month = {Fri Oct 28 00:00:00 EDT 2022}
}
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