Ab initio study of water adsorption on TiO2(110):: molecular adsorption versus dissociative chemisorption

被引：96

作者：

Stefanovich, EV ^{[1
]}

Truong, TN ^{[1
]}

机构：

[1] Univ Utah, Dept Chem, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 299卷 / 06期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(98)01295-0

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：

Ab initio embedded cluster calculations of water interaction with the TiO2(110) surface predict that molecular adsorption is more favorable than dissociative chemisorption. Unlike all previous calculations, this result is in agreement with recent temperature-programmed desorption and modulated beams experiments. Calculated surface relaxation, water adsorption energy and the densities of electronic states are also in good agreement with available experimental data. This agreement suggests that the embedded cluster model developed in this work is an accurate predictive tool that can be useful for theoretical studies of photocatalytic reactions on titanium dioxide surfaces. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：623 / 629

页数：7

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