Theoretical Study of NO Dissociation on an Open Flat Ru(101̅1) Surface

Direct decomposition of NO on an open flat Ru(101̅1) surface is investigated using density functional theory. The calculations show that for this surface, dissociation barriers are very low, adsorption energies of the corresponding atomic products are almost site-independent, and atomic diffusion barriers are quite low. As a consequence, the Ru(101̅1) surface is more reactive than the flat Ru(0001) surface and has more active sites than surface steps. This conclusion opposes the general view that step edges or defects are the optimum sites for molecular dissociation and, therefore, points to new directions to improve the performance of existing catalysts.