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Theoretical Considerations on the Electroreduction of CO to C2 Species on Cu(100) Electrodes

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  • We acknowledge financial support from the NWO and the NRSC-C. The calculations were made in the NCF supercomputer facilities of the Netherlands.

Abstract

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CO-products: DFT calculations are used to construct a mechanism for the electrochemical reduction of CO on Cu(100) that agrees with the experimental observations (see picture) of pH independence in the formation of C2 species. The rate-determining step is an electron-transfer-mediated CO dimerization. Ethylene, acetaldehyde, and ethanol are formed through a common pathway, and adsorbed ethylene oxide is one of the reaction intermediates.

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