10: Photocatalysis on TiO2: insights from simulations

10th MARVEL Distinguished Lecture (MDL) - Annabella Selloni Recorded on May 16, 2017. Abstract — TiO2-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 shall discuss recent applications of first principles electronic structure calculations and molecular dynamics simulations to understand materials properties and reaction mechanisms in TiO2-based heterogeneous photocalysis. Examples will focus on the structure and reactivity of anatase TiO2 aqueous interfaces, the behavior of charge carriers at the interface, and the formation and structure of so-called black TiO2, a promising functional material capable to absorb the whole spectrum of visible light. About the speaker — Annabella Selloni graduated in physics at the University “La Sapienza” (Roma, Italy), and received her Ph.D. degree from the Swiss Federal Institute of Technology (Lausanne, Switzerland). She joined the Department of Chemistry of Princeton University in 1999. Her main research interests are metal oxide surfaces and interfaces, photocatalysis and photovoltaics.