The Ab Initio Studies of NO Chemisorption on TiO2(110) Surface |
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| Authors: | WU Li-Ming ZHANG Yong-Fan LI Yi LI Jun-Qian |
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| Institution: | 1. Department of Chemistry, Fuzhou University, Fuzhou, Fujian, China 350002
2. State Key Laboratory of Structural Chemistry, Fuzhou, Fujian, China 350002 |
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| Abstract: | The studies of NO chemisorption on TiO2(110) surface are the base of research to NO decomposed to N2O on TiO2 surface. In this paper, 12 kinds of possible models of NO adsorbed on TiO2 perfect and defect surface were calculated by use of ab initio cluster method. We carried out optimization of the geometry, calculation of the chemisorption energy and analysis of the Mulliken population to those adsorption models. According to the calculation results, it can be got that the adsorbed decomposition of NO on defect surface is more advantageous and M6 and M12 are the important models to NO chemisorption and decomposition on TiO2 surface. |
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| Keywords: | TiO2 (110) surface NO chemisorption quantum chemistry |
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