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CO oxidation over supported P t clusters at different CO coverage
Author(s) -
Zhou Hu,
Chen Xianlang,
Wang Jianguo
Publication year - 2016
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.25104
Subject(s) - chemistry , adsorption , density functional theory , oxygen , gas phase , phase diagram , phase (matter) , computational chemistry , organic chemistry
CO adsorption and oxidation over supported Pt 14 with different CO coverage on TiO 2 (110) surface were investigated using density functional theory (DFT) calculations and thermodynamic analysis. According to the phase diagram, Pt 14 /TiO 2 (110) and 11CO@Pt 14 /TiO 2 (110) were chosen to represent the low and high CO coverage of Pt clusters, respectively. Our study shows that the high coverage of CO can induce the structural change of supported Pt clusters and weaken the interaction between Pt clusters and TiO 2 support. The CO adsorption and oxidation mechanism depends on the CO coverage, which is determined by the experimental reactant composition, pressure, and temperature. At low CO coverage, the dissociated oxygen is active specie to form CO 2 by reacting with CO. At high coverage, the molecular oxygen can directly react with CO via the formation of OOCO intermediate. Our proposed mechanisms provide useful information for understanding the CO oxidation over Pt clusters with different CO coverage. © 2016 Wiley Periodicals, Inc.