Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2)

被引：72
|
作者：
Valdes, A. [1 ]
Kroes, G-J. [1 ]
机构：
[1] Leiden Univ, Gorlaeus Lab, LIC, NL-2300 RA Leiden, Netherlands
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 03期
关键词：
EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; ATOMICALLY SMOOTH; SURFACE; ELECTRODE; PHOTOELECTROLYSIS; PHOTOLUMINESCENCE; PHOTOCATALYSIS; MECHANISMS; TRANSITION;
D O I：
10.1021/jp909606r
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：
The photo-oxidation of water on the rutile TiO2 (110) surface is investigated using density functional theory calculations. A stable (TiO2)(26) cluster is used to model the rutile bulk and (110) surface. A model in which every reactant state contains a photoinduced positively charged cluster and every product state contains a neutral cluster plus a proton is used to study the photo-oxidation of water. In each reaction step, a photoinduced hole localized in the surface reacts with an adsorbed atom or molecule surrounded by water leading to a neutral cluster, a proton surrounded by water, and a product vacancy, adsorbed atom, or molecule. According to this model the illumination of the TiO2 (110) surface with light provides enough overpotential for the photo-oxidation to proceed spontaneously.
引用
收藏
页码：1701 / 1708
页数：8
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