Computer Science – Performance
Scientific paper
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.
de Gironcoli Stefano
Ghosh Prasenjit
Narasimhan Shobhana
Pushpa Raghani
No associations
LandOfFree
Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-1706364