A theoretical study of H2S and MeSH adsorption on TiO2

被引：21

作者：

Fahmi, A ^{[1
]}

Ahdjoudj, J ^{[1
]}

Minot, C ^{[1
]}

机构：

[1] UNIV PARIS 06,CHIM THEOR LAB,CNRS,UPR 271,F-75252 PARIS 05,FRANCE

来源：

SURFACE SCIENCE | 1996年 / 352卷

关键词：

ab initio quantum chemical methods and calculations; chemisorption; hydrogen sulphide; models of surface chemical reactions; titanium oxide;

D O I：

10.1016/0039-6028(95)01196-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This paper presents calculations (CRYSTAL program) on the interaction of H2S and MeSH with a model of the rutile TiO2 structure, Compared with H2O or NH3, sulfur compounds strongly dissociate on the surface. The methanethiol gives two favorable cleavages. By comparison with the methanol, the acidic dissociation is slightly favored over the basic one.

引用

页码：529 / 533

页数：5

共 19 条

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