UC Santa Barbara

Binary oxides catalyze a large number of interesting reactions, but often the performance is not good enough for commercialization. Attempts have been made to improve the catalytic properties of oxides by replacing some of the cations in the surface or the subsurface layer of the oxide with cations of a different kind. Here we use density functional theory to examine oxygen adsorption on La2O3(001) doped with higher valence dopants such as Ti, Zr, Nb, Ta, Ge, Sn, As, and Sb. La2O3 was chosen because it is representative of irreducible oxides. The choice of dopants allows us to study how the O2 adsorption energy and the nature of the adsorbed O2 depend on the valence of the dopants and on their place in the periodic system.