物理学报2017，Vol.66Issue(6)：238-247,10.DOI:10.7498/aps.66.067101
过渡金属掺杂锐钛矿TiO2(101)表面的改性
Modification of the photo catalytic properties of anatase TiO2 (101) surface by doping transition metals
摘要
Abstract
Exploring new types of photocatalysts and modifying the photocatalytic activity have attracted more and more extensive attention in many research fields. Anatase TiO2, a promising photocatalyst widely studied, can only absorb the ultraviolet light and thus only make little use of the power in visible light. Therefore, it is an urgent task to make theoretical and experimental investigations on the photocatalytic mechanism in anatase TiO2 and then improve its visible light response so as to utilize more visible light. Now, in the present paper, we carry out a systematic theoretical investigation on modifying the photocatalytic properties of the anatase TiO2 (101) surface via doping transition metal neutral atoms such as Fe, Ni, Pd, Pt, Cu, Ag, and Au by using the plane wave ultrasoft pseudopotential method of the density functional theory. The dependence of the macroscopic catalytic activity on electronic structure and optoelectronic property is uncovered by making a comparative analysis of the geometric structures, the electronic structures, and the optical properties of the undoped and doped anatase TiO2 (101) surfaces. Our numerical results show that doping certain transition metals can suppress the band gap or induce extra impurity energy levels, which is beneficial to improving the visible light response of the TiO2 (101) surface in different ways. In most cases, the new impurity energy levels will appear in the original band gap, which comes from the contribution of the d electronic states in the transition metal atoms. Moreover, the photocatalytic activity of the TiO2 (101) surface can be changed differently by doping different transition metal atoms, which is closely dependent on the bandgap width, Fermi energy, the impurity energy level, and the electron configuration of the outermost shell of the dopants. This research should be an instructive reference for designing TiO2 (101) photocatalyst and improving its capability, and also helpful for understanding doping transition metal atoms in other materials.关键词
锐钛矿TiO2/(101)面/过渡金属掺杂/电子结构/光学性质Key words
anatase TiO2 (101) surface/transition metal doping/electronic structure/optical properties引用本文复制引用
苏巧智,韩清珍,高锦花,温浩,江兆潭..过渡金属掺杂锐钛矿TiO2(101)表面的改性[J].物理学报,2017,66(6):238-247,10.基金项目
国家自然科学基金(批准号:11504374, 11274040)和中国科学院介尺度研究中心创新基金(批准号:COM2015A001)资助的课题. Project supported by the National Natural Science Foundation of China (Grant Nos. 11504374, 11274040) and the Inno-vation Program of Institute of Process Engineering Chinese Academy of Sciences (Grant No. COM2015A001). （批准号:11504374, 11274040）
