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

Density functional theory (DFT) calculation was employed to study the adsorption of NO molecules on SnO 2 (1 1 0) surface. For comparison, the adsorption of NO on SnO 2 , SnO 2− x and O 2 + SnO 2− x surfaces are considered. The most stable configurations were found for NO adsorption on various SnO 2 (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 O 2 + SnO 2− x (1 1 0) surface can oxidize the NO molecule into a NO 2 species easily. [ABSTRACT FROM AUTHOR]