Photocatalysis on metal oxides: insights from simulations

Semiconductor-based photocatalysis for the degradation of pollutants and the splitting of water into H₂ and O₂ has been an important area of research for decades. In this talk I present recent applications of first principles electronic structure calculations and molecular dynamics simulations to understand materials properties and reaction mechanisms on metal oxide photocatalysts. I shall focus mainly on anatase TiO_2, an oxide semiconductor that is widely used in photocatalysis and solar energy conversion. Examples include the structure and reactivity of anatase TiO₂ surfaces and aqueous interfaces, the behavior of charge carriers at these interfaces, and the formation and structure of so-called black TiO₂, a modified TiO₂ material capable to absorb the whole spectrum of visible light.