Role of Band-Filling, Oxidation State, and Strain On Perovskite Reactivity

The principles of reactivity for oxide surfaces are not as well understood as metal surfaces. We will discuss the role of band filling, strain and oxidation state on the reactivity of perovskite (ABO3) surfaces, where A is either La or Sr, and B is a 3d transition metal. We will present trends in the adsorption energy of oxygen and the surface vacancy formation energy. The reactivity can be correlated with electronic structure features of the transition metal atom at the adsorption site. The database of reactivities and correlations may help identify oxide materials with desireable properties.