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Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid
Abstract
The electrochemical reduction (electroreduction) of CO 2 to formic acid (HCOOH) and its competing reactions, that is, the electroreduction of CO 2 to CO and the hydrogen evolution reaction (HER), on twenty‐seven different metal surfaces have been investigated using density functional theory (DFT) calculations. Owing to a strong linear correlation between the free energies of COOH* and H*, it seems highly unlikely that the electroreduction of CO 2 to HCOOH via the COOH* intermediate occurs without a large fraction of the current going to HER. On the other hand, the selective electroreduction of CO 2 to HCOOH seems plausible if the reaction occurs via the HCOO* intermediate, as there is little correlation between the free energies of HCOO* and H*. Lead and silver surfaces are found to be the most promising monometallic catalysts showing high faradaic efficiencies for the electroreduction of CO 2 to HCOOH with small overpotentials. Our methodology is widely applicable, not only to metal surfaces, but also to other classes of materials enabling the computational search for electrocatalysts for CO 2 reduction to HCOOH.
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Metadata
- Authors
- Yoo, J. S., Christensen, R., Vegge, T., Nørskov, J. K., & Studt, F.
- Venue
- ChemSusChem
- Publisher
- Wiley
- Published
- 2015-12-10
- Volume
- 9
- Issue
- 4
- Pages
- 358-363
- ISSN
- 1864-5631 (ISSN-L)
- 1864-564X
- OpenAlex
- W2254174122
- Cited by
- 429
- References
- 55
- FWCI
- 7.72
- Type
- journal article
- Language
- en
- Open access
- closed
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