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Reaction mechanism of methanol decomposition on Pt‐based model catalysts: A theoretical study
Author(s) -
Niu CuiYu,
Jiao Jiao,
Xing Bin,
Wang GuiChang,
Bu XianHe
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21487
Subject(s) - methanol , catalysis , decomposition , chemistry , reaction mechanism , bond cleavage , elementary reaction , activation energy , adsorption , computational chemistry , density functional theory , kinetics , organic chemistry , physics , quantum mechanics
The decomposition mechanisms of methanol on five different Pt surfaces, the flat surface of Pt(111), Pt‐defect, Pt‐step, Pt(110)(1 × 1), and Pt(110)(2 × 1), have been studied with the DFT‐GGA method using the repeated slab model. The adsorption energies under the most stable configuration of the possible species and the activation energy barriers of the possible elementary reactions involved are obtained in this work. Through systematic calculations for the reaction mechanism of methanol decomposition on these surfaces, we found that such a reaction shows the same reaction mechanism on these Pt‐based model catalysts, that is, the final products are all H (H ads ) and CO (CO ads ) via OH bond breaking in methanol and CH bond scission in methoxy. These results are in general agreement with the previous experimental observations. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010.