FisMat2017 - Submission - View

Abstract's title: Multifaceted behaviour of hydrogen in titania
Submitting author: Nicola Seriani
Affiliation: The Abdus Salam ICTP
Affiliation Address: Strada Costiera 11, 34151 Trieste
Country: Italy
Oral presentation/Poster (Author's request): Oral presentation
Other authors and affiliations:

Black hydrogenated titania displays a considerable photocatalytic activity thanks to its increased photoabsorption. However, the optical properties of hydrogenated titania strongly depend on the details of the hydrogenation process. By ab-initio simulations, we show that hydrogen can form different impurities in dependence of the hydrogenation conditions, and that these may lead to band-like states or localized states in the electronic structure, explaining the discrepancies observed in photoabsorption experiments. Our work determines the conditions for the existence of the different hydrogen impurities and might therefore be useful for a better controlled synthesis of hydrogenated titania photocatalysts.