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

Autores
Aguilera Granja, Faustino; Pis Diez, Reinaldo
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Aguilera Granja, Faustino. Universidad Autónoma de San Luis Potosí; México
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
Materia
CLUSTERS REACTIVITY
HYDROGEN INTERACTION
MOLYBDENUM CLUSTERS
PBE
SIESTA
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/181004
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/181004
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling 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 desorptionAguilera Granja, FaustinoPis Diez, ReinaldoCLUSTERS REACTIVITYHYDROGEN INTERACTIONMOLYBDENUM CLUSTERSPBESIESTAhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The 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.Fil: Aguilera Granja, Faustino. Universidad Autónoma de San Luis Potosí; MéxicoFil: 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"; ArgentinaJohn Wiley & Sons Inc.2011-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/181004Aguilera 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; 3201-32110020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/qua.22683info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22683info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:56:51Zoai:ri.conicet.gov.ar:11336/181004instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:56:51.604CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv 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
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
spellingShingle 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
Aguilera Granja, Faustino
CLUSTERS REACTIVITY
HYDROGEN INTERACTION
MOLYBDENUM CLUSTERS
PBE
SIESTA
title_short 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_sort 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.creator.none.fl_str_mv Aguilera Granja, Faustino
Pis Diez, Reinaldo
author Aguilera Granja, Faustino
author_facet Aguilera Granja, Faustino
Pis Diez, Reinaldo
author_role author
author2 Pis Diez, Reinaldo
author2_role author
dc.subject.none.fl_str_mv CLUSTERS REACTIVITY
HYDROGEN INTERACTION
MOLYBDENUM CLUSTERS
PBE
SIESTA
topic CLUSTERS REACTIVITY
HYDROGEN INTERACTION
MOLYBDENUM CLUSTERS
PBE
SIESTA
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Aguilera Granja, Faustino. Universidad Autónoma de San Luis Potosí; México
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
description 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.
publishDate 2011
dc.date.none.fl_str_mv 2011-10
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/181004
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
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/181004
identifier_str_mv 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
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/qua.22683
info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22683
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons Inc.
publisher.none.fl_str_mv John Wiley & Sons Inc.
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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