Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study
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| Format: | Artículo científico |
| Langue: | en |
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Sociedad Química de México
2008
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| _version_ | 1876451016169226240 |
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| author | Roberto López Rendón |
| author_facet | Roberto López Rendón |
| contents | Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study Roberto López Rendón Gloria Del Ángel Virineya Bertin Marco A. Mora Enrique Poulain Oscar Olvera Multidisciplinaria (Ciencias Naturales y Exactas) NO Pd4 DFT adsorption nanocluster 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. 2008 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47552114 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.52 |
| format | Artículo científico |
| id | redalyc_47552114 |
| institution | Redalyc |
| language | en |
| publishDate | 2008 |
| publisher | Sociedad Química de México |
| spellingShingle | Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study Roberto López Rendón Multidisciplinaria (Ciencias Naturales y Exactas) NO Pd4 DFT adsorption nanocluster Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study Roberto López Rendón Gloria Del Ángel Virineya Bertin Marco A. Mora Enrique Poulain Oscar Olvera Multidisciplinaria (Ciencias Naturales y Exactas) NO Pd4 DFT adsorption nanocluster 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. 2008 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47552114 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.52 |
| title | Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) NO Pd4 DFT adsorption nanocluster |
| url | https://www.redalyc.org/articulo.oa?id=47552114 |