Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study
In this work, theoretically adsorption of N, O, NO, as wellas the possible spontaneous dissociation of NO on the small clusterof Pd4 is studied. We used the theory of density functional. The mainpurpose is to have a reference for further study of these processesin larger clusters. It was determined...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2008 |
| País: | México |
| Institución: | Universidad Autónoma Metropolitana |
| Repositorio: | Redalyc-UAM |
| OAI Identifier: | oai:redalyc.org:47552114 |
| Acceso en línea: | https://www.redalyc.org/articulo.oa?id=47552114 |
| Access Level: | acceso abierto |
| Palabra clave: | Química NO Pd4 DFT adsorption nanocluster |
| Sumario: | In this work, theoretically adsorption of N, O, NO, as wellas the possible spontaneous dissociation of NO on the small clusterof Pd4 is studied. We used the theory of density functional. The mainpurpose is to have a reference for further study of these processesin larger clusters. It was determined the fundamental state, transitionstates, energies of adsorption, Mulliken transfers charges andvibration frequencies of the adsorbed species. The three species areadsorbed on Pd4 vertices but with the bond inclined, between twoatoms (bridged) and between three atoms (in a hole). Other typesof energy capture presented lower adsorption, such as adsorption ofNO with its bond parallel to a Pd-Pd edge. The NO dissociation inPd4 must be activated. The values of energies, frequency ranges andadsorption distances relate to the number of Pd atoms involved in theinteraction. This work reproduced on Pd sheets results obtained bymuch more expensive procedures. |
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