Hosted by: Deyu Lu

Anatase is the form of TiO2 that is most widely used in photocatalysis and solar energy conversion. Anatase is also more active than rutile for most photocatalytic reactions, which has been attributed to various reasons such as the longer charge-carrier lifetime, the higher charge-carrier mobility, and the higher production of reactive OH radicals. In this talk I shall present recent applications of first principles electronic structure calculations and molecular dynamics simulations to study the structure and chemistry of anatase surfaces, with focus on their interactions with water and molecular oxygen, the influence of charge carriers on the reactivity, and the different behaviors of anatase and rutile.