First-principles investigation of NO x and SO x adsorption on anatase-supported BaO and Pt overlayers

摘要

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. © 2012 American Chemical Society.