Hydrogen Impurity Defects in Rutile TiO2

	Hydrogen Impurity Defects in Rutile TiO2
	Mo, LB; Wang, Y; Bai, Y; Xiang, QY; Li, Q; Yao, WQ; Wang, JO; Ibrahim, K; Wang, HH; Wan, CH
刊名	SCIENTIFIC REPORTS
	2015
卷号	5 页码:17634
英文摘要	Hydrogen-related defects play crucial roles in determining physical properties of their host oxides. In this work, we report our systematic experimental and theoretical (based on density functional theory) studies of the defect states formed in hydrogenated-rutile TiO2 in gaseous H-2 and atomic H. In gas-hydrogenated TiO2, the incorporated hydrogen tends to occupy the oxygen vacancy site and negatively charged. The incorporated hydrogen takes the interstitial position in atom-hydrogenated TiO2, forming a weak O-H bond with the closest oxygen ion, and becomes positive. Both states of hydrogen affect the electronic structure of TiO2 mainly through changes of Ti 3d and O 2p states instead of the direct contributions of hydrogen. The resulted electronic structures of the hydrogenated TiO2 are manifested in modifications of the electrical and optical properties that will be useful for the design of new materials capable for green energy economy.
学科主题	Science & Technology - Other Topics
类目[WOS]	Multidisciplinary Sciences
收录类别	SCI
WOS记录号	WOS:000365640500001
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/228803]
专题	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Mo, LB,Wang, Y,Bai, Y,et al. Hydrogen Impurity Defects in Rutile TiO2[J]. SCIENTIFIC REPORTS,2015,5:17634.
APA	Mo, LB.,Wang, Y.,Bai, Y.,Xiang, QY.,Li, Q.,...&王焕华.(2015).Hydrogen Impurity Defects in Rutile TiO2.SCIENTIFIC REPORTS,5,17634.
MLA	Mo, LB,et al."Hydrogen Impurity Defects in Rutile TiO2".SCIENTIFIC REPORTS 5(2015):17634.