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

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dc.contributor.author Ghosh, Prasenjit
dc.contributor.author Pushpa, Raghani
dc.contributor.author de Gironcoli, Stefano
dc.contributor.author Narasimhan, Shobhana
dc.date.accessioned 2012-02-07T09:32:04Z
dc.date.available 2012-02-07T09:32:04Z
dc.date.issued 2009-12
dc.identifier 1098-0121 en_US
dc.identifier.citation Physical Review B 80(23), 233406-(1-4) (2009) en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/322
dc.description.abstract 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" (n(e)); the activation energy is found to vary linearly with n(e). We have compared the performance of n(e) 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 n(e) performs as well as the other two indicators. en_US
dc.description.sponsorship Indo-Italian Programme of Cooperation in Science and Technology en_US
dc.description.uri http://dx.doi.org/10.1103/PhysRevB.80.233406 en_US
dc.language.iso en en_US
dc.publisher American Physical Society en_US
dc.rights © 2009 American Physical Society en_US
dc.subject adsorption en_US
dc.subject dissociation en_US
dc.subject magnesium compounds en_US
dc.subject monolayers en_US
dc.subject nitrogen compounds en_US
dc.subject rhodium compounds en_US
dc.subject surface chemistry en_US
dc.subject Catalysis en_US
dc.subject Palladium en_US
dc.subject Points en_US
dc.subject Paths en_US
dc.subject Rh en_US
dc.title Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces en_US
dc.type Article en_US


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