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

页码：1701 / 1708

页数：8

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