Using numerical simulations to understand materials and processes in photo- and electro-catalysis

Dec 6, 2010, 12:30 pm1:30 pm
Room 347, Visualization Lab
Event Description
Speaker: Prof. Annabella Selloni, Department of Chemistry, Princeton University Abstract Environmental and energy-related issues have prompted considerable interest in photocatalysis and electrocatalysis over the last decade. In the quest of new materials and processes capable of significantly improving the existing technologies, theoretical and computational modeling has proven a powerful tool which can provide microscopic insights usually impossible or very difficult to obtain by experiment. In this talk I shall illustrate the use of numerical simulations to understand materials properties and reaction mechanisms in photo and electrocatalysis by presenting a few examples taken from our own work based on first principles molecular dynamics. Examples will include studies of the interface between water and titanium dioxide (TiO2), a widely used photocatalyst capable of splitting water in O2 + H2, and the cycle of H2 production from water by the active site of an enzyme of hydrogen-producing bacteria, the di-iron hydrogenase, linked to a pyrite electrode.