I will discuss recent applications of first principles electronic structure calculations and molecular dynamics simulations to understand materials properties and reaction mechanisms relevant to photocalysis and energy applications.  Examples will include results on the adsorption of water and O2 on reduced anatase TiO2 (101), with focus on the influence of subsurface defects on the reactivity, and water adsorption and oxidation on the (110) surface of the spinel cobalt oxide Co3O4, a magnetic semiconductor which has recently attracted attention as a promising catalyst for low-temperature CO oxidation and water splitting.

Materials-related aspects of photocatalysis: Insights from quantum simulations

245th National Meeting (2013)

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