Surface stabilization of hexagonal WO3 by non-metallic atoms: A DFT study

被引：22

作者：

Wang, Xiaobin ^{[1
]}

Tian, Feng Hui ^{[1
]}

Zhao, Wenwen ^{[1
]}

Fu, Aiping ^{[1
]}

Zhao, Linghuan ^{[1
]}

机构：

[1] Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 68卷

关键词：

Surface stabilization; Hexagonal phase WO3; Non-metallic atoms; Density functional theory; Surface energy; TUNGSTEN-OXIDE; ANATASE TIO2; 001; FACETS; PHOTOCATALYTIC ACTIVITY; SOLVOTHERMAL SYNTHESIS; FORMATION ENERGIES; NANOCRYSTALS; NANOSHEETS; CRYSTALS; TRIOXIDE;

D O I：

10.1016/j.commatsci.2012.10.022

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, a density functional theory (DFT) calculation is conducted to explore how non-metallic atom (H, N, O, F, Cl, Br and I) adsorption can affect the surface stabilization of hexagonal phase tungsten oxide (h-WO3). The results indicated that the surface stabilities and surface chemistry of h-WO3 are strongly influenced by the adsorbed non-metallic atoms. Specially, Br is believed to be the most appropriate element to obtain highly reactive (110) surface exposed h-WO3. Apparently, this study can highlight new direction for controlled synthesis of metal oxide crystals. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：218 / 221

页数：4

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