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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; Cao, JL; Wang JO(王嘉鸥); Kui RX(奎热西); Wang HH(王焕华)
2015
发表期刊SCIENTIFIC REPORTS
卷号5页码:17634
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.
文章类型Article
学科领域Science & Technology - Other Topics
DOI10.1038/srep17634
收录类别SCI
WOS类目Multidisciplinary Sciences
WOS记录号WOS:000365640500001
引用统计
被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228803
专题多学科研究中心
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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.
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