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Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes
Author(s) -
CalleVallejo Federico,
Koper Marc T. M.
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.201301470
Subject(s) - electrochemistry , electron transfer , construct (python library) , chemistry , ethylene oxide , ethylene , acetaldehyde , adsorption , computer science , combinatorial chemistry , electrode , ethanol , organic chemistry , catalysis , copolymer , polymer , programming language
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 C 2 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.