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学科主题: 物理化学
题名: Band gap narrowing of TiO2 by compensated codoping for enhanced photocatalytic activity
作者: Huang, Jindou1, 2;  Wen, Shuhao1;  Liu, Jianyong1;  He, Guozhong1
通讯作者: 刘建勇
关键词: hybrid DFT ;  TiO2 codoping ;  thermodynamic stability ;  band gap ;  photocatalysts
刊名: JOURNAL OF NATURAL GAS CHEMISTRY
发表日期: 2012-05-01
DOI: 10.1016/S1003-9953(11)60368-X
卷: 21, 期:3, 页:302-307
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Energy & Fuels ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Energy & Fuels ;  Engineering
英文摘要: In this study, we have performed first-principles screened exchanged hybrid density function theory with the HSE06 function calculations of the C-Mo, C-W, N-Nb and N-Ta codoped anatase TiO2 systems to investigate the effect of codoping on the electronic structure of TiO2. The calculated results demonstrate that (W(s)+C(s)) codoped TiO2 narrows the band gap significantly, and have little influence on the position of conduction band edges, therefore, enhances the efficiency of the photocatalytic hydrogen generation from water and the photodegradation of organic pollutants. Moreover, the proper oxygen pressure and temperature are two key factors during synthesis which should be carefully under control so that the desired (W(s)+C(s)) codoped TiO2 can be obtained.
关键词[WOS]: VISIBLE-LIGHT ABSORPTION ;  TITANIUM-DIOXIDE ;  ANATASE TIO2 ;  1ST-PRINCIPLES CALCULATIONS ;  WATER ;  REACTIVITY ;  METALS ;  ORIGIN ;  OXIDES ;  N-TIO2
语种: 英语
WOS记录号: WOS:000305776100013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117792
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Huang, Jindou,Wen, Shuhao,Liu, Jianyong,et al. Band gap narrowing of TiO2 by compensated codoping for enhanced photocatalytic activity[J]. JOURNAL OF NATURAL GAS CHEMISTRY,2012,21(3):302-307.
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