Ontology highlight
ABSTRACT:
SUBMITTER: Mo LB
PROVIDER: S-EPMC4667266 | biostudies-literature | 2015
REPOSITORIES: biostudies-literature
Scientific reports 20151202
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, f ...[more]