First-principle Study on the Photocatalystic Properties of Tungsten Doped Monoclinic BiVO4 crystallites

摘要：

　　In this paper, the photocatalytic properties of W-doped monoclinic BiVO4 were studied by CASTEP of MS-5.5 software under PWPP based on density function theory (DFT).The results showed that the band gap narrowed and the absorption edge red shifted after 5d atomic orbit of W mixing into the valence band of BiVO4 crystallites, which could effectively improve the photocatalytic activity of BiVO4 crystallites.The calculated results also implied that the photocatalytic properties of monoclinic BiVO4 crystallites could be improved by doping the transition metal with 5d4 orbital.

关键词： Monoclinic BiVO4 W-doped Photocatalytic Properties First-principles

作者: Ying Xi Hai-qing Jiang Bo Jin Jian-zhang Shi Tian-ming Lei Zhi-yong Zhang

作者单位: School of Technical Physics, Xidian University, Shaanxi Xian, 710071, china School of Software, Northwest University, Shaanxi Xian, 710068, china

会议类型: 国际会议

会议名称: The Eighth China National Conference on Functional Materials and Applications(第八届中国功能材料及其应用学术会议)

会议地点: 哈尔滨

会议语种:英文

页码: 845-849

在线出版日期: 2013-08-23（万方平台首次上网日期，不代表论文的发表时间）