Abstract
The adsorption of nitrous oxide, N 2O, 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 N 2O is bonded weakly to the surface forming two different adsorbed moieties, with N 2O 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 N 2O-to-substrate distances.
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