First-principles molecular dynamics simulation of water dissociation on TiO2(110)

被引：163

作者：

Lindan, PJD ^{[1
]}

Harrison, NM ^{[1
]}

Holender, JM ^{[1
]}

Gillan, MJ ^{[1
]}

机构：

[1] UNIV KEELE, DEPT PHYS, KEELE ST5 5BG, STAFFS, ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 261卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/0009-2614(96)00934-7

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：

We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated surface show that a clear stretch frequency is present for only one of these groups, with vibrations from the other hydroxyl broadened due to hydrogen bonding between the two hydroxyl groups.

引用

页码：246 / 252

页数：7

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