Bond activation at monatomic steps: NO dissociation at corrugated Ru(0001).

Bond activation at mono-atomic steps: NO dissociation at corrugated Ru(0001).

by B. Hammer.

Phys. Rev. Lett. 83, 3681 (1999).


The NO bond activation at a corrugated Ru(0001) surface is investigated using density functional theory. Mono-atomic steps in the Ru surface are found to offer completely new reaction pathways with highly reduced energy barriers compared to reaction at a flat surface. The calculated energy barriers are found to be dominated by final state effects. The favorable barriers at the step edges result from the attractive chemisorption potential energies of the non-interacting reaction products, atomic N and O, and from a minimal degree of intra-molecular repulsion mediated through the substrate.