稀土 非金属掺杂tio2光催化剂性能的分析与计算-analysis and calculation of the performance of rare earth nonmetal doped tio _ 2 photocatalyst.docxVIP

accomplishedusingCASTEP.ThecalculatedbandgapforpureTiO2was2.138ev,andthebandgapfor0.7%BdopedTiO2was2.098ev.Thedensitydistributionwasalsogenerated.Thenumericalresultcoincidedwiththepreviousexperiment,andthusweconcludedthatBdopecandecreasethebandgapofTiO2.KeyWords:TiO2；Photocatalysis；Dopingmodification；First-PrinciplesIII目录摘要·································································································IAbstract··································································································II第一章绪论11.1引言····························································································11.2TiO2的基本属性21.2.1TiO2的三种晶体结构21.2.2半导体光催化原理·································································31.2.3TiO2的制备方法41.3TiO2光催化剂的掺杂改性研究现状71.3.1金属离子掺杂·······································································71.3.2非金属离子掺杂·····································································81.3.3金属-非金属共掺杂································································81.4非金属掺杂TiO2可见光催化剂的研究进展91.5稀土掺杂TiO2可见光催化剂的研究进展91.6掺杂的目的和意义········································································101.7计算理论与方法···········································································101.7.1第一性原理计算方法概述······················································101.7.2密度泛函理论简介（DFT）111.7.3自洽运算和结构优化····························································151.7.4常用的量子力学计算软件······················································191.7.5理论计算研究的意义与作用···················································201.8实验方案和研究目的·····································································211.9实验的创新点··············································································21第二章实验部分·····················································································232.1实验药品及仪器···········································································232.1.1药品及试剂·········································································232.1.2实验设备