Electronic structures of efficient MBiO_-3(M= Li, Na, K, Ag) photocatalyst

作     者：周文流 赵宗彦 

作者机构：Faculty of Materials Science and Engineering Key Laboratory of Advanced Materials of Yunnan ProvinceKunming University of Science and Technology 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2016年第25卷第3期

页      面：325-332页

核心收录：

学科分类：081704[工学-应用化学] 081705[工学-工业催化] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.21473082) 

主　　题：bismuthate photocatalysis electronic structure density functional theory calculations 

摘      要：In order to deepen the understanding of the relationship between fundamental properties （including： microstructure and composition） and photocatalytic performance, four bismuthate compounds, including： LiBiO3, NaBiO3, KBiO3, and AgBiO3, are regarded as research examples in the present work, because they have particular crystal structures and similar compositions. Using density functional theory calculations, their structural, electronic, and optical properties are inves- tigated and compared systematically. First of all, the calculated results of Crystal structures and optical properties are in agreement with available published experimental data. Based on the calculated results, it is found that the tunneled or layered micro-structural properties lead to the stronger interaction between bismuth and oxygen, and the weaker interaction between alkaline-earth metal and [BiO6] octahedron, resulting in the feature of multi-band gaps in the cases of LiBiO3, NaBiO3, and KBiO3. This conclusion is supported by the case of AgBiO3, in which the feature of multi-band gaps dis- appears, due to the stronger interaction between the noble metal and [BiO6] octahedron. These properties have significant advantages in the photocatalytic performance： absorbing low energy photons, rapidly transferring energy carriers. Fur- thermore, the features of electronic structures of bismuthate compounds are well reflected by the absorption spectra, which could be confirmed by experimental measurements in practice. Combined with the calculated results, it could be considered that the crystal structures and compositions of the photocatalyst determine the electronic structures and optical properties, and subsequently determine the corresponding photocatalytic performance. Thus, a novel Bi-based photocatalyst driven by visible-light could be designed by utilizing specific compositions to form favorable electronic structures or specific micro-structures to form a beneficial channel for energy carriers.