COMPUTATIONAL STUDIES OF SOLID OXIDATION CATALYSTS

We summarize the role of computational techniques in modeling the defect and electronic properties of oxides that are currently, or may in future be, used as oxidation catalysts. The formation and migration of defects can be accurately modeled, as can the segregation of defects to surfaces. We also demonstrate the ability of modeling techniques to calculate solution and redox energies in doped and oxidized catalysts. Special attention is focused on oxides possessing the rock-salt, perovskite, or pyrochlore structures, and quantitative data are presented on the following systems: (a) MgO doped with Li2O and CaO doped with either Na2O or La2O3, all three of which are proven oxidation catalysts; (b) SrTiO3 and BaTiO3 doped with a trivalent cation M3+ (M = La, Nd, Eu, Y, Fe, Mn, or Al); and (c) Y2X2O7 and Gd2X2O7 (X = Zr or Ti). © 1990 American Chemical Society.