Adsorption and oxidation of NO on various SnO2(1 1 0) surfaces: A density functional theory study

Abstract

Density functional theory (DFT) calculation was employed to study the adsorption of NO molecules on SnO2(110) surface. For comparison, the adsorption of NO on SnO2, SnO2−x and O2+SnO2−x surfaces are considered. The most stable configurations were found for NO adsorption on various SnO2(110) surfaces, respectively, and NO is preferentially adsorbed on the oxygen vacancy site through an N-down orientation. A further exploration was made about the oxidation of NO molecules. The results show that the highly reactive O2+SnO2−x(110) surface can oxidize the NO molecule into a NO2 species easily.