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...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2014-02-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4866982 |