First principle study of SrTiO3 (001) surface and adsorption of NO on SrTiO3 (001)

Abstract The results of first-principles calculations about the two possible terminations of (0 0 1) surface of SrTiO3 perovskite and adsorption of NO on SrTiO3 (0 0 1) surface were presented. Both surface parameters (atomic structures and electronic configurations) and adsorption parameters (bond, energy and charge) of NO on SrTiO3 (0 0 1) surface, which have never been investigated before as far as we know were investigated using density functional theory calculations with the local-density approximation (DFT-LDA). It was found that the two possible terminations of SrTiO3 (0 0 1) surface have large surface relaxation, which leads to surface polarization and exhibits different reactivity toward the dissociative adsorption of NO. The electronic states of TiO2-terminated surface have larger difference than that of bulk, so it is more favorable for adsorption of NO than SrO-terminated surface.