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

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

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

Abstract
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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.