The adsorption of NO molecules on the perfect and defective (110) surfaces of SnO2 was studied with first-principles methods at the density-functional theory level. It was found that NO mainly interacts via the nitrogen atom with the bridging oxygens of the stoichiometric surface while the coordinatively unsaturated surface Sn atoms are less reactive. On the oxygen-deficient surface, NO is preferentially adsorbed at the vacancy positions, with the nitrogen atom close to the former surface oxygen site. Regardless of the adsorption site, the unpaired electron is located mainly on the NO molecule and only partly on surface Sn atoms. The results for the SnO2 surface are compared to literature results on the isostructural TiO2 rutile (110) surface.
Bredow, T., Pacchioni, G. (2005). NO adsorption on the stoichiometric and reduced SnO2(110) surface. THEORETICAL CHEMISTRY ACCOUNTS, 114(1-3), 52-59 [10.1007/s00214-005-0643-2].
NO adsorption on the stoichiometric and reduced SnO2(110) surface
PACCHIONI, GIANFRANCO
2005
Abstract
The adsorption of NO molecules on the perfect and defective (110) surfaces of SnO2 was studied with first-principles methods at the density-functional theory level. It was found that NO mainly interacts via the nitrogen atom with the bridging oxygens of the stoichiometric surface while the coordinatively unsaturated surface Sn atoms are less reactive. On the oxygen-deficient surface, NO is preferentially adsorbed at the vacancy positions, with the nitrogen atom close to the former surface oxygen site. Regardless of the adsorption site, the unpaired electron is located mainly on the NO molecule and only partly on surface Sn atoms. The results for the SnO2 surface are compared to literature results on the isostructural TiO2 rutile (110) surface.
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