Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO2 surface

Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO2 surface

Density functional–pseudopotential calculations were performed to study the effects of hydrogen doping and oxygen vacancy, both individually and together, on the electronic structure and stability of (001) surface of TiO2 in the anatase phase. Based on our calculations, O/Ti termination is the most...

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Bibliographic Details
Main Authors:	M. Sotoudeh, S. J. Hashemifar, M. Abbasnejad, M. R. Mohammadizadeh
Format:	Article
Language:	English
Published:	AIP Publishing LLC 2014-02-01
Series:	AIP Advances
Online Access:	http://dx.doi.org/10.1063/1.4866982

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