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

Density functional theory (DFT) calculation was employed to study the adsorption of NO molecules on SnO2(1 1 0) 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(1 1 0) 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(1 1 0) surface can oxidize the NO molecule into a NO2 species easily.