title: Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces.
abstract: Trends in the dissociative oxygen adsorption energy and oxygen vacancy formation energy on cubic LaBO(3) and SrBO(3) perovskite (001) surfaces (where B = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) and their dependence on strain, d-band filling, and oxidation state were examined using density functional theory in the generalized gradient approximation. The effects of strain were found to be small compared to the effects of d-band filling and oxidations state. Electronic structure descriptors such as the d-band center of the B-atom were identified for trends in the dissociative oxygen adsorption energy and for the oxygen vacancy formation energy. A chemical correlation between these two reaction energies was also identified showing the trends in these reaction energies are not independent of each other.
authors.affiliation: Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
authors.forename: Sneha A
authors.initials: SA
authors.lastname: Akhade
authors.forename: John R
authors.initials: JR
authors.lastname: Kitchin