Theoretical Considerations on the Electroreduction of CO to C2 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 information (other than missing files) should be addressed to the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.