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| Ag掺杂对TiO_2性质影响的第一性原理研究 | |
| 引用本文： | 陈建华,张辉鹏,王建国,曾小钦.Ag掺杂对TiO_2性质影响的第一性原理研究[J].广西大学学报(自然科学版),2009,34(2). |
| 作者姓名： | 陈建华 张辉鹏 王建国 曾小钦 |
| 作者单位： | 1. 广西大学,资源与冶金学院,广西,南宁,530004 2. 广西大学,化学与化工学院,广西,南宁,530004 3. 浙江工业大学,化工与材料学院,浙江,杭州,310032 |
| 摘 要： | 采用Ag原子对锐钛矿型TiO2半导体进行掺杂,利用基于密度泛函理论的第一性原理研究了Ag掺杂TiO2的晶体结构和能带结构.计算表明,Ag掺杂导致TiO2电子局域能级的出现及禁带变窄,从而导致吸收光谱红移.同时对Ag、Cu这两种同族原子进行掺杂比较,结果证明,用Ag原子对锐钛矿型TiO2进行掺杂在提高光催化性能方面效果更好. |
| 关 键 词： | 密度泛函理论 锐钛矿型TiO2 Ag掺杂 能带结构 态密度 |
First-principles study of effect of Ag doping on properties of anatase TiO_2 |
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| CHEN Jian-hua,ZHANG Hui-peng,WANG Jian-guo,ZENG Xiao-qin.First-principles study of effect of Ag doping on properties of anatase TiO_2[J].Journal of Guangxi University(Natural Science Edition),2009,34(2). | |
| Authors: | CHEN Jian-hua ZHANG Hui-peng WANG Jian-guo ZENG Xiao-qin |
| Institution: | 1.College of Resources and Metallurgy;Guangxi University;Nanning 530004;China;2.College of Chemistry and Chemical Engineering;3.College of Chemical Engineering and Materials Science;Zhejiang University of Technology;Hangzhou 310032;China |
| Abstract: | Electronic and geometrical properties of Ag doping on anatase TiO2 were investigated by means of first principles density functional theory calculations.The study showed that Ag doping lead to local-level electronic state,smaller band gap and adsorption spectrometry red shift when comparing with pure anatase TiO2.This study also showed that Ag doping anatase TiO2 has a better performance in improving photocatalytic than that of Cu. |
| Keywords: | density functional theory anatase TiO2 Ag doping band structure DOS |
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