Reactivity of a stepped surface NO dissociation on Pd(211)

Abstract

Pathways for the dissociative adsorption of NO on the planar Pd(111) and the stepped Pd(211) surfaces are calculated using density functional theory. The pathways with the smallest energy barriers for the dissociation are found to be very similar on the two types of Pd surfaces. The stepped surface exhibits the smallest energy barrier, because this surface binds the molecular NO and the atomic N and O, more strongly than does the flat surface.