LI Hongquan， YU Han， WANG Zepu， DING Bangfu， YAN Xiaobing, ZHENG Shukai

(College of Electronic Information Engineering, Hebei University, Baoding 071002, China)

Abstract: Using Bi(NO3)3·5H2O as main raw material, Bi2O3 powders with different crystal structures named as α, β, γ respectively were prepared using the co-precipitation method. The samples were characterized by X-ray diffraction, scan electron microscopy and UV-Vis spectrophotometer. The results indicate that α-Bi2O3 powders are in the shape of long strip, β-Bi2O3 powders are in irregular granules shape and γ-Bi2O3 powders are in the shape of tetrahedron. Using 10 mg/L Rhodamine B solution as photo catalysis target, photo catalysis activities of Bi2O3 with three different crystal phases are eval. γ-Bi2O3 powders possess the best performance, whose photo catalysis degradation of Rhodamine B can reach 62.5%. Band structures of three different crystal phases of Bi2O3 are calculated by the first-principles. The calculated results show that the valence band of three Bi2O3 are mainly composed of O 2p orbitals and conduction band are mainly composed of Bi 6p orbitals. The electrons can be excited to conduction band from valence band so as to participate in the chemical reactions which result in the photo degradation of the Rhodamine B solution.

Keywords: Bi2O3 powders; photo catalysis; first-principles

中图分类号：O643

文献标志码：A

收稿日期： 2018-11-16，修回日期:2019-01-09，在线出版时间：2019-01-11 10:07。

基金项目：国家自然科学基金项目，编号：61674050；河北省高等学校科学技术研究重点项目，编号：ZD2017008；河北大学高层次人才基金项目，编号：8012605。

第一作者简介：李洪全(1993—)，男，硕士研究生，研究方向为光催化材料。E-mail：251276499@qq.com。

通信作者简介：郑树凯(1974—)，男，博士，副教授，硕士生导师，研究方向为计算材料学。E-mail：zhshk@126.com。