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The adsorption of CO 2 , H 2 CO 3 , HCO 3 − and CO 3 2− on Cu 2 O (111) surface: First‐principles study
Author(s) -
Wu Huanwen,
Zhang Ning,
Cao Zhiji,
Wang Hongming,
Hong Sanguo
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23250
Subject(s) - adsorption , density functional theory , chemistry , ab initio , ion , ab initio quantum chemistry methods , cluster (spacecraft) , analytical chemistry (journal) , inorganic chemistry , molecule , computational chemistry , organic chemistry , chromatography , computer science , programming language
The adsorption of CO 2 , and its derivatives, H 2 CO 3 , HCO 3 − , and CO 3 2− , on Cu 2 O (111) surface has been investigated by first‐principles calculations based on the density functional theory at B3LYP hybrid functional level. The Cu 2 O (111) surface has been modeled using an embedded cluster method,in which the quantum clusters plus some ab initio ion model potentials were inserted in an array of point charges. On the surface, H 2 CO 3 was dissociated into an H + and an HCO 3 −ion. Among the CO 2 species, HCO 3 −was the only activated species on the surface. The results suggest that the reduction of CO 2 on Cu 2 O (111) surface can start from the form of HCO 3 − . © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011