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

被引：162
|
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
收藏
页码：246 / 252
页数：7
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