N2O interaction with Pd(1 1 0): cluster vs. slab model

The adsorption of nitrous oxide, N2O, on Pd(1 1 0) has been studied with density-functional theory using cluster and slab models of the surface. The slab model predicts that the N2O is bonded weakly to the surface forming two different adsorbed moieties, with N2O either adsorbed in a tilted form with the terminal N atom attached to the surface, or lying horizontally on the surface in the [0 0 1] direction. Small cluster models predict larger binding energies and correspondingly shorter N2O-to-substrate distances.