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.