Water molecule adsorption properties on surfaces of MVO4 (M = In, Y, Bi) photo-catalysts

被引：20

作者：

Oshikiri, M. ^{[1
]}

Boero, Mauro ^{[2
]}

Matsushita, Akiyuki ^{[1
]}

Ye, Jinhua ^{[1
]}

机构：

[1] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan

[2] Univ Tsukuba, Tsukuba, Ibaraki 3058571, Japan

来源：

JOURNAL OF ELECTROCERAMICS | 2009年 / 22卷 / 1-3期

关键词：

Photo-catalyst; Water molecule; Adsorption; First-principles molecular dynamics; YVO4; InVO4; BiVO4; TiO2; BIVO4; PHOTOCATALYSTS;

D O I：

10.1007/s10832-007-9380-3

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Water molecule adsorption properties at the surface of InVO4, YVO4, and BiVO4, which have indicated promising photocatalytic properties, have been investigated using an ab initio molecular dynamics approach. It was found that the water molecules were adsorbed dissociatively to the three-fold oxygen coordinated V (3c-V) sites on the (001) surface and 4c-In sites on the (100) surface of InVO4, however, in a non-dissociated molecular form on the 5c-Bi site on the (100) surface of BiVO4 and the 7c-Y site on the (010) surface of YVO4. The adsorption energies of water molecule and geometries of the systems with adsorbed water molecules are reported in detail.

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页码：114 / 119

页数：6

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