摘要
用密度泛函方法优化了锐钛矿二氧化钛及其磷掺杂锐钛矿二氧化钛的晶体结构.研究揭示了用超胞模型研究未掺杂和P掺杂锐钛矿TiO2能带结构和态密度的可行性.计算结果对于提高TiO2光催化活性有意义.
The microstructures of pure and P-doped anatase TiO2 were optimized by ab initio method. Evidences for the possibility of studying band structures and density states using the density functional theory （DFT） with super cell model of P-doped anatase TiO2 were investigated. The results obtained by the calculations on the P-doped anatase TiO2 are significant for analyzing the mechanism of photocatalysis of TiO2 and for improving catalytic activity of anatase TiO2.
出处
《分子科学学报》
CAS
CSCD
北大核心
2012年第3期248-251,共4页
Journal of Molecular Science
基金
辽宁省自然科学基金计划项目(201102198)
辽宁省教育厅项目(L2010518)
沈阳师范大学实验室主任基金重点项目
关键词
锐钛矿
光催化性
掺杂
密度泛函
anatase titania
photo-catalysis
dope
density functional theory
