贵金属掺杂锐钛矿TiO_(2)光催化性能的第一性原理研究  

The first principle study on the photocatalysis of noble metal doped anatase TiO_(2)

作　　者：吴方棣[1] 杨自涛 胡家朋[1] 李素琼 WU Fang-Di;YANG Zi-Tao;HU Jia-Peng;LI Su-Qiong(Fujian Provincial Key Laboratory of Eco-Industrial Green Technology,Wuyi University,Wuyishan 354300,China;School of Life Sciences,Jiaying University,Meizhou 514015,China)

机构地区：[1]武夷学院福建省生态产业绿色技术重点实验室,武夷山354300 [2]嘉应学院生命科学学院,梅州514015

出　　处：《原子与分子物理学报》2021年第3期165-172,共8页Journal of Atomic and Molecular Physics

基　　金：福建省自然科学基金(2017J01592,2019J01830);福建省教育厅基金(JAT190771)。

摘　　要：本研究采用基于密度泛函理论的第一性原理方法,对纯锐钛矿TiO_(2)及贵金属(Ru、Pd、Pt、Ag和Au)掺杂锐钛矿TiO_(2)的晶格结构、能带结构、电子态密度及光学性质进行了计算.结果表明:贵金属掺杂后TiO_(2)的晶格体积都出现了不同程度的增大;Pd和Pt掺杂后TiO_(2)体系的禁带宽度减小,Ru、Ag和Au掺杂后体系表现出了一定的金属属性,五种贵金属掺杂TiO_(2)后吸收光谱都有红移的趋势.掺杂形成能计算表明,除Ru金属外,富氧条件下掺杂更容易实现.In this study,the first principle method based on density functional theory is used to calculate the lattice structures,band structures,electronic densities of state and optical properties of pure anatase TiO_(2) and noble metal(Ru,Pd,Pt,Ag and Au) doped anatase TiO_(2). The results show that the lattice volume of noble metal doped TiO_(2) increases. The band gaps of TiO_(2) systems doped with Pd and Pt decrease,and the systems doped with Ru,Ag and Au show some metal properties. The absorption spectra of TiO_(2) systems doped with five noble metals have a red shift trend. The calculation of doping formation energy shows that doping is easier to be realized under the condition of O-rich except Ru metal.

关 键 词：锐钛矿TiO_(2) 贵金属掺杂 第一性原理 光学性质 

分 类 号：O649[理学—物理化学]