Adsorption and oxidation of NO on various SnO2(110) surfaces: A density functional theory study

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 O-2 + SnO2, 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 O-2 + SnO2-x(110) surface can oxidize the NO molecule into a NO2 species easily. (C) 2015 Elsevier B.V. All rights reserved.