Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes

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. As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting…