锐钛矿二氧化钛的性质.docVIP

TiO2掺杂N的理论研究 本论文选取周期性平板模型，采用广义梯度密度泛函理论方法，使用CASTEP软件，对N掺杂锐钛矿型和金红石型的TiO2电子和光催化性能的进行了研究。N位于Hollow N取代晶格氧N取代晶格氧且表面有氧空位N位于Hollow位且表面有氧空位掺杂造成的晶格缺陷,以及其能带结构发生的变化,带隙宽度的减小发现N取代晶格氧时带隙变化并不大，而N在ollow位N位于Hollow位且表面有氧空位时带隙变化较大N取代晶格氧且表面有氧空位TiO2，N掺杂，电子结构，DFT，光催化 Theoretical Study of N-doped TiO2 Abstract Using density functional theory (DFT) calculation within the CASTEP code, we investigated the electronic structure and photocatalytic activity of N-doped anatase TiO2 and rutile TiO2.We calculated four N-doped models: in Hollow site, substitutional lattice oxygen,substitutional lattice oxygen with oxygen vacancy on the surface, in Hollow site with oxygen vacancy on the surface.We discussed the crystal defects that N-doping resulted in,the changes of band structure,and the decreasing band gap.Our calculations showed that the effect between four N-doped models was different.By analysing the density of states and the band edge,we found that the band gap didn’t change much when N substituted lattice oxygen,however the band gap changed much,when N is in Hollow site and in Hollow site with oxygen vacancy on the surface.when N substituted lattice oxygen with oxygen vacancy on the surface,the top of valence band and the bottom of conduction band appeared impurity band respectively,it made the band gap decreased the maximum,light activity appeared red shift, and the photocatalytic activity enhanced. Keywords: TiO2, N doping, electronic structure, DFT, photocatalytic 目录 摘要 I Abstract II 目录 III 第一章 前言 1 1.1 TiO2的催化性质与表面性质 1 1.2 TiO2结构 2 1.3 影响光催化效率的因素 3 1.4 密度泛函理论（DFT） 3 1.5 平板模型 4 1.6 Materials Studio软件简介 4 1.6.1 Castep计算模块简介 5 1.7 本文研究意义 5 第二章 氮掺杂的锐钛矿型TiO2 7 2.1 引言 7 2.2 锐钛矿型TiO2的计算模型、方法 7 2.3 计算结果与讨论 10 2.3.1 电子差密度分析 10 2.3.2 能带（Energy Band Structure）分析 11 2.3.3 态密度（Density of States）分析 14 2.4 本章小结 15 第三章 氮掺杂的金红石型TiO2 16 3.1 引言 16 3.2 金红石型TiO2的计算模型、方法 16 3.3 计算结果与讨论 18 3.3.1 电子差密度分析 18 3.3.2 能带（Energy Band Structure）分析 20 3.3.3 态密度（Density of States）分析 22 3.4 本章小结 22 结论 24 致谢 25 参考文献 26 T