Abstract
Ab initio calculations based on density-functional theory and the pseudopotential method have been used to investigate the energetics of the dissociation reaction N2O→N2 +O(s) leading to the deposition of oxygen O(s) on the CaO(001) surface. The calculations were performed on periodic systems using slab geometry, assuming that deposited O(s) forms a peroxide ion with surface lattice O. The reaction path is restricted to configurations in which the molecular axis of N2O is normal to the surface. The calculations show that the reaction is exothermic, with a reaction energy of 0.7 eV and a barrier height relative to free N2O of 0.8 eV. The relation of the results to experimental measurements on the reaction rate and also to oxygen thermal-desorption measurements is discussed.
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