A theoretical study of HCO2H adsorption on TiO2(110)

被引：42

作者：

Ahdjoudj, J ^{[1
]}

Minot, C ^{[1
]}

机构：

[1] UNIV PARIS 06,CHIM THEOR LAB,CNRS,UPR 9070,F-75252 PARIS 05,FRANCE

来源：

CATALYSIS LETTERS | 1997年 / 46卷 / 1-2期

关键词：

adsorption; Hartree-Fock; oxide; formic acid;

D O I：

10.1023/A:1019029426322

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 formic acid with models for the (110) face of the rutile TiO2 structure. HCO2H strongly dissociates on the surface leading to a formate anion. Thus, the best adsorption mode results from an acidic cleavage contrary to what would be expected from the comparison of the basic and acidic gas-phase cleavages. This occurs since the adsorbed HCO2- is stabilized as a bidentate species; the adsorption involves two oxygen atoms bound to two surface titanium atoms.

引用

页码：83 / 91

页数：9

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