A density-functional theory study of the interaction of N2O with Rh110

The adsorption of nitrous oxide, N2O, on a Rh110 surface has been characterized by using density-functional theory. N2O was found to bind to the surface in two alternative forms. The first, less stable form is tilted with the terminal N atom attached to the surface, while the second, more stable form lies horizontally on the surface. Adsorption on the on-top site is more stable than that on the bridge site. The tilted form remains linear on adsorption, while the horizontal form is bent, with the terminal-nitrogen and oxygen atoms pointing towards the surface. At lower adsorbate coverage, Theta less than or similar to 1/4 ML (ML-monolayer), the adsorption of a few horizontal N2O configurations is dissociative, i.e., N2O-->N2(a)+O(a). The N2O-surface interaction is discussed in terms of the electronic structure analysis.