Tuesday, 15 May 2018: 11:05
Room 612 (Washington State Convention Center)
We discuss recent applications of first principles electronic structure calculations and molecular dynamics simulations to understand materials properties and reaction mechanisms in TiO2-based photocalysis. We focus on the structure of the TiO2-water interface, the behavior of photoexcited electrons at this interface, and the formation and structure of so-called black TiO2, a promising functional material capable to absorb the whole spectrum of visible light.