The common picture of excess and photoexcited carriers in TiO2 is based on the polaron model, where electrons are localized at Ti sites to form Ti3+ species while holes are trapped by oxygen anions to form O- species. The location and energies of the trapped species at or near the surface play a key role in the reactivity and have been probed by a variety of experimental techniques, but there is no consensus on whether the carriers are located at subsurface or surface sites and how these sites depend on the surrounding environment. We shall present first principles molecular dynamics simulations of the localization and dynamics of excess electrons and holes on bare TiO2 anatase surfaces and anatase-water interfaces. Our results provide insights into the effects of different surface terminations, hydroxyls, impurities, and the interaction between localized carriers and water at the interface.

Electrons and holes at TiO2 anatase surfaces and aqueous interfaces

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.