The DOI matches its Crossref record; 14 of the 14 references it cites were found in a registry or an index.
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K
Open accessAbstract
Significance: Converting CO 2 to fuels is of great interest nowadays. Copper (Cu) is the only metal that produces hydrocarbon products, making it of interest for learning the reaction mechanisms underlying the selectivity and activity of Cu catalysts. In this report, we examine the reaction mechanism of CO reduction on Cu(100) at pH 7 including explicitly the aqueous solvent with ab initio molecular metadynamics simulations (AIMμD) free-energy calculations, which we find to explain all experimental observations. We expect that this understanding will suggest how to modify the Cu catalyst or replace it with a new material to enhance production of just a single such product while reducing the energy requirements (overpotential).
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Cited by
Progress and perspectives of electrochemical CO2 reduction on copper in aqueous electrolyte
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Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction
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Metadata
- Authors
- Cheng, T., Xiao, H., & Goddard, W. A.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2017-02-06
- Volume
- 114
- Issue
- 8
- Pages
- 1795-1800
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2586677999
- Cited by
- 672
- References
- 14
- FWCI
- 11.39
- Type
- journal article
- Language
- en
- Open access
- bronze
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- CoChat. (2026). Citation check: Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K. https://app.cochat.ai/papers/10.1073/pnas.1612106114
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- Cheng, T., Xiao, H., & Goddard, W. A. (2017). Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.1612106114
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