Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

作者：Xiaowa Nie, Monica R. Esopi, Michael J. Janik, Aravind Asthagiri · 发表于：Angewandte Chemie International Edition · 年份：2013 · DOI：10.1002/anie.201208320 · 被引用次数：928 · 研究领域：CO2 Reduction Techniques and Catalysts、Ionic liquids properties and applications、Catalysis and Oxidation Reactions

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 CO(2) electroreduction on Cu(111) was identified. Methane formation proceeds through reduction of CO to COH (path II, see picture), which leads to CH(x) species that can produce both methane and ethylene, as observed experimentally.