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Dr. Xiaowa Nie, Monica R. Esopi, Prof. Michael J. Janik and Prof. Aravind Asthagiri Selectivity of CO2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps Angewandte Chemie International Edition 52

Version of Record online: 23 JAN 2013 | DOI: 10.1002/anie.201208320

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On the right path: Based on DFT calculations (incorporating the role of water solvation) of the activation barriers of elementary steps, a new path that leads to methane and ethylene for CO2 electroreduction on Cu(111) was identified. Methane formation proceeds through reduction of CO to COH (path II, see picture), which leads to CHx species that can produce both methane and ethylene, as observed experimentally.

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