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dc.contributor.author
Aguilera Granja, Faustino
dc.contributor.author
Pis Diez, Reinaldo
dc.date.available
2022-12-13T16:29:03Z
dc.date.issued
2011-10
dc.identifier.citation
Aguilera Granja, Faustino; Pis Diez, Reinaldo; A density functional study of the interaction of dihydrogen with Mo N clusters (N = 2-8): Adsorption and dissociation of H2 and cluster reconstruction after desorption; John Wiley & Sons Inc.; International Journal of Quantum Chemistry; 111; 12; 10-2011; 3201-3211
dc.identifier.issn
0020-7608
dc.identifier.uri
http://hdl.handle.net/11336/181004
dc.description.abstract
The interaction of small MoN clusters (N = 2-8) with H 2 is investigated using a GGA version of the density functional theory as implemeted in the SIESTA code. Both the dissociation of H2 and the charge transfer to the metallic clusters are studied in detail to gain insight into the reactive properties of the aggregates in the gas phase. The reconstruction of the clusters after H elimination is also investigated to learn about the possibility of reutilization of the aggregates in future process. Present results indicate that Mo7 is particularly effective in dissociating H2.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc.
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CLUSTERS REACTIVITY
dc.subject
HYDROGEN INTERACTION
dc.subject
MOLYBDENUM CLUSTERS
dc.subject
PBE
dc.subject
SIESTA
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
A density functional study of the interaction of dihydrogen with Mo N clusters (N = 2-8): Adsorption and dissociation of H2 and cluster reconstruction after desorption
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-07-04T19:45:22Z
dc.journal.volume
111
dc.journal.number
12
dc.journal.pagination
3201-3211
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva Jersey
dc.description.fil
Fil: Aguilera Granja, Faustino. Universidad Autónoma de San Luis Potosí; México
dc.description.fil
Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
dc.journal.title
International Journal of Quantum Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/qua.22683
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1002/qua.22683
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