1861
(Invited) Photocatalysis on TiO2: Insights from Simulations

Tuesday, 15 May 2018: 11:05
Room 612 (Washington State Convention Center)
A. Selloni (Princeton University)
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.