Oxidation catalysts: a comparative simulation study of the lattice, defect and surface structure of the stannates ASnO3(A = Ca, Sr and Ba) and SnO2

Abstract

Atomistic lattice simulations are used to study SnO₂ and the series of stannates ASnO₃(A = Ca, Sr, Ba). Among the properties considered are crystal structure, defect chemistry and oxidative non-stoichiometry, surface structure and morphology. On the basis of our calculated defect model, we suggest a possible interpretation of the photoemission spectra of Sb-doped SrSnO₃.