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Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps
Author(s) -
Nie Xiaowa,
Esopi Monica R.,
Janik Michael J.,
Asthagiri Aravind
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201208320
Subject(s) - methane , ethylene , solvation , kinetics , elementary reaction , chemistry , copper , path (computing) , selectivity , reduction (mathematics) , inorganic chemistry , computational chemistry , catalysis , ion , organic chemistry , computer science , physics , mathematics , geometry , quantum mechanics , programming language
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.