First principles simulations of materials and processes in photo- and electro-catalysis

I shall discuss applications of electronic structure calculations and molecular dynamics simulations to understand materials properties and reaction mechanisms in photo- and electro-catalysis. Examples will include studies of the interface between water and titanium dioxide (TiO$_{2})$, a widely used photocatalyst capable of splitting water in O$_{2}$ + H$_{2}$, and the cycle of H$_{2}$ production from water by the active site of an enzyme of hydrogen-producing bacteria, the di-iron hydrogenase, linked to a pyrite electrode.