Physics – Condensed Matter – Materials Science
Scientific paper
2008-10-10
Physics
Condensed Matter
Materials Science
9 pages
Scientific paper
We have studied the adsorption of NO, and the coadsorption of N and O, on four physical and hypothetical systems: unstrained and strained Rh(100) surfaces and monolayers of Rh atoms on strained and unstrained MgO(100) surfaces. We find that as we go from Rh(100) to Rh/Mg0(100), via the other two hypothetical systems, the effective coordination progressively decreases, the $d$-band narrows and its center shifts closer to the Fermi level, and the strength of adsorption and co-adsorption increases. Both strain and the presence of the oxide substrate contribute significantly to this. However, charge-transfer is found to play a negligible role, due to a cancelling out between donation and back-donation processes. Our results suggest that lowering effective coordination of Rh catalysts by strain, roughening or the use of inert substrates might improve reaction rates for the reduction of NO to N$_2$.
de Gironcoli Stefano
Ghosh Prasenjit
Narasimhan Shobhana
Pushpa Raghani
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