N- and Mo-doping Bi2WO6 in photocatalytic water splitting

被引：44

作者：

Lai, Kangrong ^{[1
,2
]}

Zhu, Yingtao ^{[1
]}

Lu, Jibao ^{[1
]}

Dai, Ying ^{[1
]}

Huang, Baibiao ^{[1
]}

机构：

[1] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

[2] Changji Univ, Dept Phys, Changji 831100, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 67卷

基金：

中国国家自然科学基金;

关键词：

Photocatalytic water splitting; First-principles; N/Mo codoped Bi2WO6; VISIBLE-LIGHT IRRADIATION; HYDROGEN-PRODUCTION; SEMICONDUCTOR PHOTOCATALYST; NANOSIZED BI2WO6; SOLID-SOLUTIONS; RHODAMINE-B; ENERGY; MICROSPHERES; DEGRADATION;

D O I：

10.1016/j.commatsci.2012.08.024

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

To understand the photocatalytic activity of Bi2WO6 for water splitting, the electronic structures of N- and Mo-monodoped and N/Mo-codoped Bi2WO6 are investigated based on first-principles calculations. Our results indicate that the band gap of N/Mo-codoped Bi2WO6 reduces by 0.19 eV and the smaller driving force is required for the water-splitting oxidation process. The calculated binding energy of the defect pairs shows that N/Mo-codoping in Bi2WO6 is more feasible than mono-doping, indicating N/Mo-codoped Bi2WO6 is a potential candidate for the photocatalytic water splitting. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：88 / 92

页数：5

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