Bond Activation at Monatomic Steps: NO Dissociation at Corrugated Ru(0001)
- 1 November 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 83 (18) , 3681-3684
- https://doi.org/10.1103/physrevlett.83.3681
Abstract
The NO bond activation at a corrugated Ru(0001) surface is investigated using density functional theory. Monatomic 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 noninteracting reaction products, atomic N and O, and from a minimal degree of intramolecular repulsion mediated through the substrate.Keywords
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