The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study

doi:10.1016/j.jcat.2013.07.016

	The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study
	Lin, Yanming 1; Jiang, Zhenyi 1; Zhang, Ruiqin 2; Zhu, Chaoyuan 3,4; Hu, Xiaoyun 5; Zhang, Xiaodong 1; Zhu, Haiyan 1
刊名	JOURNAL OF CATALYSIS
	2014
卷号	309 页码:115-120
关键词	Tio2 Codoping Visible-light Photocatalyst Density Functional Theory
ISSN号	0021-9517
DOI	10.1016/j.jcat.2013.07.016
文献子类	Article
英文摘要	The geometrical, electronic, and optical properties of Sm-doped, N-doped, and (Sm,N)-codoped anatase TiO2 were successfully calculated and simulated using the spin-polarized density functional theory. The researches of geometrical structures show that (Sm,N) codoping leads to lattice distortion, which reduces the recombination of the photogenerated electron-hole pairs. Moreover, the calculated results indicate that the synergistic effects of (Sm,N) codoping can lead to an obvious band gap narrowing and a N 2p state appearing in the forbidden gap, which leads to a significant redshift of the optical absorption edge and enhances the photocatalytic activity of the (Sm,N)-codoped anatase TiO2. (C) 2013 Elsevier Inc. All rights reserved.
WOS关键词	VISIBLE-LIGHT PHOTOCATALYSIS ; SI-DOPED TIO2 ; DFT PLUS U ; TITANIUM-DIOXIDE ; 1ST-PRINCIPLES CALCULATIONS ; DEFECT FORMATION ; NANOPARTICLES ; CARBON ; RUTILE
语种	英语
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
WOS记录号	WOS:000330815400014
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/49327]
专题	中国科学院近代物理研究所
通讯作者	Jiang, Zhenyi
作者单位	1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China 3.Natl Chiao Tung Univ, Inst Mol Sci, Dept Appl Chem, Hsinchu 30050, Taiwan 4.Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 30050, Taiwan 5.NW Univ Xian, Dept Phys, Xian 710069, Peoples R China
推荐引用方式 GB/T 7714	Lin, Yanming,Jiang, Zhenyi,Zhang, Ruiqin,et al. The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study[J]. JOURNAL OF CATALYSIS,2014,309:115-120.
APA	Lin, Yanming.,Jiang, Zhenyi.,Zhang, Ruiqin.,Zhu, Chaoyuan.,Hu, Xiaoyun.,...&Zhu, Haiyan.(2014).The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study.JOURNAL OF CATALYSIS,309,115-120.
MLA	Lin, Yanming,et al."The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study".JOURNAL OF CATALYSIS 309(2014):115-120.