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Title: Hydrogen impurity defects in rutile TiO2
Authors: Mo, LB
Wang, Y 
Bai, Y
Xiang, QY
Li, Q
Yao, WQ
Wang, JO
Ibrahim, K
Wang, HH
Wan, CH
Cao, JL
Issue Date: 2015
Source: Scientific reports, 2 2015, v. 5, no. , p. 1-7
Abstract: 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 H2 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 O2p 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.
Publisher: Nature Publishing Group
Journal: Scientific reports 
EISSN: 2045-2322
DOI: 10.1038/srep17634
Rights: This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit
The following publication Mo, L.-B. et al. Hydrogen Impurity Defects in Rutile TiO2. Sci. Rep. 5, 17634 (2015) is available at
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