Enhanced optical absorption and photocatalytic activity of anatase TiO2 through C-Nd-codoped: A DFT plus U calculations

doi:10.1016/j.jpcs.2017.05.014

	Enhanced optical absorption and photocatalytic activity of anatase TiO2 through C-Nd-codoped: A DFT plus U calculations
	Shi, Hailong 1,2; Lin, Yanming 1; Jiang, Zhenyi 1; Su, Yunlong 1,2; Ding, Xu 1,2; Zhang, Xiaodong 1; Zhu, Haiyan 1; Zhang, Ruiqin 3
刊名	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
	2017-10-01
卷号	109 页码:70-77
关键词	TiO2 Density functional theory plus U Optical absorption Photocatalysis
ISSN号	0022-3697
DOI	10.1016/j.jpcs.2017.05.014
英文摘要	The electronic and optical properties are investigated using density functional theory plus U approach in C-Nd monodoped and codoped anatase TiO2. The calculated results indicate that C dopant can enhance the intensity of optical absorption and Nd dopant can extend the optical absorption range into the whole visible spectrum in C-Nd-codoped anatase TiO2, and the Nd 4f states can effectively reduce the recombination of photo-excited electron-hole pairs thus achieving higher visible light photocatalytic activity for hydrogen production by water splitting than pure TiO2. Moreover, we also study the effects of doping concentration and impurity distance in C-Nd-codoped anatase TiO2 system, finding that the higher doping concentration, the stronger absorption activity, and absorption activity increases with the shortness of impurity distance due to the assemblage of impurity states.
资助项目	National Natural Science Foundation of China[11447030] ; National Natural Science Foundation of China[51572219] ; Project of Natural Science Foundation of Shaanxi Province of China[2016JQ1038] ; Project of Natural Science Foundation of Shaanxi Province of China[2015JM1018] ; Scientific Research Program - Shaanxi Provincial Education Department of China[15JK1714] ; Science Foundation of Northwest University of China[14NW23] ; Double First-class University Construction Project of Northwest University
WOS关键词	DOPED TIO2 ; VISIBLE-LIGHT ; 1ST-PRINCIPLES CALCULATIONS ; ELECTRONIC-PROPERTIES ; WATER ; NANOPARTICLES ; DEGRADATION ; PHOTOLUMINESCENCE ; NANOTUBES ; HYDROGEN
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000404698000010
资助机构	National Natural Science Foundation of China ; Project of Natural Science Foundation of Shaanxi Province of China ; Scientific Research Program - Shaanxi Provincial Education Department of China ; Science Foundation of Northwest University of China ; Double First-class University Construction Project of Northwest University
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/45156]
专题	中国科学院近代物理研究所
通讯作者	Lin, Yanming; Jiang, Zhenyi
作者单位	1.Northwest Univ Xian, Shaanxi Key Lab Theoret Phys Frontiers, Inst Modern Phys, Xian 710069, Peoples R China 2.Northwest Univ Xian, Dept Phys, Xian 710069, Peoples R China 3.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China
推荐引用方式 GB/T 7714	Shi, Hailong,Lin, Yanming,Jiang, Zhenyi,et al. Enhanced optical absorption and photocatalytic activity of anatase TiO2 through C-Nd-codoped: A DFT plus U calculations[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2017,109:70-77.
APA	Shi, Hailong.,Lin, Yanming.,Jiang, Zhenyi.,Su, Yunlong.,Ding, Xu.,...&Zhang, Ruiqin.(2017).Enhanced optical absorption and photocatalytic activity of anatase TiO2 through C-Nd-codoped: A DFT plus U calculations.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,109,70-77.
MLA	Shi, Hailong,et al."Enhanced optical absorption and photocatalytic activity of anatase TiO2 through C-Nd-codoped: A DFT plus U calculations".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 109(2017):70-77.