OXIDATION CATALYSTS - A COMPARATIVE SIMULATION STUDY OF THE LATTICE, DEFECT AND SURFACE-STRUCTURE OF THE STANNATES ASNO(3) (A=CA, SR AND BA) AND SNO2

Atomistic lattice simulations are used to study SnO2 and the series of stannates ASnO(3) (A = Ca, Sr, Ba). Among the properties considered a re crystal structure, defect chemistry and oxidative non-stoichiometry , surface structure and morphology. On the basis of our calculated def ect model, we suggest a possible interpretation of the photoemission s pectra of Sb-doped SrSnO3.