Modeling realistic titania nanoparticles

Titania nanoparticles exhibit important physical and chemical features, the most salient being perhaps the photocatalytic activity toward water splitting under ultraviolet radiation opening the way to unlimited and sustainable energy. Nevertheless, this scientific “holy grail” is still distant since only a fraction of ultraviolet radiation from sunlight reaches the Earth surface. Enormous efforts are being carried out to modify the properties of these particles so as to make them equally active under visible sunlight. This research will be facilitated by a detailed knowledge of the properties of these nanoparticles and this can be provided by appropriate computational modeling using accurate first principles-based methods. This chapter reviews recent work on the field providing a throughout picture of the present state of the art.