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Determination of the Mechanism for Ethylene Formation in CO 2 Electroreduction on Copper Electrodes
Author(s) -
Liu Zhi
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201700145
Subject(s) - exergonic reaction , ethylene , copper , electrochemistry , density functional theory , chemistry , mechanism (biology) , reaction mechanism , electrode , computational chemistry , catalysis , physics , organic chemistry , quantum mechanics
In this paper, the electroreduction of CO 2 to ethylene (C 2 H 4 ) over copper (Cu) surfaces is analyzed using density functional theory calculations. Based on the intermediates revealed by experimental works, we proposed a reaction pathway of the reduction of CO 2 on the Cu (100) surface from the view point of the free energy diagram. It is able to elucidate electrochemical reaction pathways and calculate the required potential to make every elementary step exergonic. It is found that −1.15 V is required in order to get CO 2 to produce C 2 H 4 . Our proposed pathway is able to reconcile the experimental data. And the results suggest that an OHCCOH intermediate is the first C2 surface species in the electroreduction.