Structure of the Rutile TiO2(011) Surface in an Aqueous Environment

被引：40

作者：

Aschauer, U. ^{[1
]}

Selloni, A. ^{[1
]}

机构：

[1] Princeton Univ, Dept Chem, Frick Lab, Princeton, NJ 08544 USA

来源：

PHYSICAL REVIEW LETTERS | 2011年 / 106卷 / 16期

关键词：

DENSITY-FUNCTIONAL THEORY; TIO2; PHOTOCATALYSIS; SCIENCE; GROWTH; WATER;

D O I：

10.1103/PhysRevLett.106.166102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First principles simulations are carried out to investigate the structure and stability of the rutile TiO2(011) surface in contact with liquid water. Whereas this surface exhibits a (2 x 1) reconstruction in vacuo, our results show that the interaction with water leads to an inversion of the stabilities of the reconstructed and unreconstructed surfaces. This indicates that surface structures determined in vacuo or at low water coverages are not generally representative of those occurring in the aqueous environments typical of most photocatalytic applications of TiO2.

引用

页数：4

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