Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces

Details Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces

Dec 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009phrvb..80w3406g&link_type=abstract

Physical Review B, vol. 80, Issue 23, id. 233406

Computer Science

Performance

Materials, Ab Initio Calculations Of Adsorbate Structure And Reactions, Surfaces, Transition Metals And Alloys

Scientific paper

We have used density-functional theory to compute the activation energy for the dissociation of NO on two physical and two hypothetical systems: unstrained and strained Rh(100) surfaces and monolayers of Rh atoms on strained and unstrained MgO(100) surfaces. We find that the activation energy, relative to the gas phase, is reduced when a monolayer of Rh is placed on MgO, due both to the chemical nature of the substrate and the strain imposed by the substrate. The former effect is the dominant one, though both effects are of the same order of magnitude. We find that both effects are encapsulated in a simple quantity which we term as the “effective coordination number” (ne) ; the activation energy is found to vary linearly with ne . We have compared the performance of ne as a predictor of activation energy of NO dissociation on the above-mentioned Rh surfaces with the two well-established indicators, namely, the position of the d -band center and the coadsorption energy of N and O. We find that for the present systems ne performs as well as the other two indicators.

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