The ab initio studies of NO chemisorption on TiO2(110) Surface

被引：0
|
作者：
Wu, LM
Zhang, YF
Li, Y
Li, JQ [1 ]
Zhou, LX
机构：
[1] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
[2] Fuzhou Univ, State Key Lab Struct Chem, Fujian 350002, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 1999年 / 18卷 / 04期
关键词：
TiO2(110) surface; NO; chemisorption; quantum chemistry;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
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.
引用
收藏
页码：304 / 309
页数：6
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