First-Principles Investigation of NO_<i>x</i> and SO_<i>x</i> Adsorption on Anatase-Supported BaO and Pt Overlayers

Abstract

We present a density functional theory investigation of the adsorption properties of NO and NO 2 as well as SO 2 and SO 3 on BaO and Pt overlayers on anatase TiO 2 (001) surface. Monolayers, bilayers, and trilayers of BaO grow without strain-induced large scale reconstructions. While the bilayer and trilayer preserve, to a large extent, the NO 2 adsorption characteristics of the clean BaO(100) surface, the effect of the support is evident in SO 2 and SO 3 adsorption energies, which are somewhat reduced with respect to the clean BaO(100) surface. When a Pt(100) layer is added on the TiO 2 surface, four stable adsorption geometries are identified in the case of NO while NO 2 is found to adsorb in only two configurations.