A DFT Study of the Structures of N₂O Adsorbed on the Pd(110) Surface

Abstract

The adsorption of nitrous oxide N2O on the Pd(110) surface has been studied and characterized using density-functional theory. We found that N2O binds weakly to the surface in two alternative forms, either tilted with the terminal N atom attached to the surface or lying horizontally on the surface in the [001] direction. The adsorption on the on-top site is more stable than that on the bridge one. The horizontal form of N2O(a) is appropriate as the precursor of the inclined desorption of the product N2 observed in the thermal decomposition of N2O(a).