摘要
采用基于密度泛函数理论(DFT)的第一性原理平面波赝势方法(PWPP),以Material Studio中的CASTEP软件对BaTiO_3(001)面外延诱导TiO_2(001)晶面生长进行第一性原理计算,讨论了BaTiO_3(001)面外延诱导TiO_2(001)晶面生长的晶体结构、带隙、态密度的影响.结果表明:BaTiO_3(001)面外延诱导TiO_2(001)晶面生长可以使锐钛矿TiO_2晶体的禁带宽度减小,有效提高了锐钛矿TiO_2的光催化活性,可为TiO_2光催化材料的设计和制备提供新的视角.
The study employs the density functional theory (DFT) based on the first principles plane wave pseudopotential method (PWPP), CASTEP software by material studio of BaTiO3 (001) extension induced by TiO2 (001) growth of first principles calculations, discussed induced BaTiO 3 (001) epitaxial TiO2 (001) crystal surface growth of crystal structure, band gap and density of states of the influence. The results showed that:BaTiO3 (001) surface epitaxy induced TiO2 (001) crystal growth could reduce the band gap of anatase TiO2 crystal and effectively improve the photocatalytic activity of anatase TiO 2. It can provide a new perspective for the design and preparation of TiO2 photocatalytic materials.
出处
《重庆三峡学院学报》
2016年第3期57-60,共4页
Journal of Chongqing Three Gorges University
基金
重庆高校优秀成果转化项目(2011Y021)阶段性成果
