Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation

Autores
Aguilera-Granja, Faustino; Pis Diez, Reinaldo
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of molecular NO on the free-standing and graphene-supported Mo3W5 cluster is studied using methods from the gradient-corrected density functional theory. Before, the effect of the graphene support on the properties of the metal cluster was investigated. The interaction between the metal cluster and the graphene sheet takes place mainly through W atoms, which form up to three bonds with the support. Interaction energies are in the range from 0.6 to 1.5 eV. An amount of charge of about 0.4–0.5 e −− is transferred from the cluster to the support. Geometric distortions in the metal aggregate are negligible. An important decrease in the magnetic moment of Mo3W5 with respect to its free-standing value is observed after the interaction with the support. Molecular NO adsorbs on sites involving W atoms only, both for the free-standing and the supported metal cluster. Adsorption energies are in a range from 2 to 4 eV. A parallel mode is the preferred mode from an energetic point of view. Moreover, for that parallel adsorption mode, the N–O bond is more effectively activated. Magnetic moments change largely after adsorption indicating important rearrangement in the electronic configuration of the metal cluster. An important amount of electronic charge is transferred both from the free-standing and from the supported metal cluster to NO. The amount of charge transferred seems to be closely related to the activation of the N–O bond. The effect of the graphene sheet on the catalytic properties of Mo3W5 seems to be negligible, with the exception of some changes in the electronic configuration of the cluster.
Fil: Aguilera-Granja, Faustino. Universidad Autónoma de San Luis; 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
Density Functional Theory
Mow Clusters
Graphene Support
Nitric Oxide
Modeling And Simulation
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:11336/48374
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/48374
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigationAguilera-Granja, FaustinoPis Diez, ReinaldoDensity Functional TheoryMow ClustersGraphene SupportNitric OxideModeling And Simulationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The adsorption of molecular NO on the free-standing and graphene-supported Mo3W5 cluster is studied using methods from the gradient-corrected density functional theory. Before, the effect of the graphene support on the properties of the metal cluster was investigated. The interaction between the metal cluster and the graphene sheet takes place mainly through W atoms, which form up to three bonds with the support. Interaction energies are in the range from 0.6 to 1.5 eV. An amount of charge of about 0.4–0.5 e −− is transferred from the cluster to the support. Geometric distortions in the metal aggregate are negligible. An important decrease in the magnetic moment of Mo3W5 with respect to its free-standing value is observed after the interaction with the support. Molecular NO adsorbs on sites involving W atoms only, both for the free-standing and the supported metal cluster. Adsorption energies are in a range from 2 to 4 eV. A parallel mode is the preferred mode from an energetic point of view. Moreover, for that parallel adsorption mode, the N–O bond is more effectively activated. Magnetic moments change largely after adsorption indicating important rearrangement in the electronic configuration of the metal cluster. An important amount of electronic charge is transferred both from the free-standing and from the supported metal cluster to NO. The amount of charge transferred seems to be closely related to the activation of the N–O bond. The effect of the graphene sheet on the catalytic properties of Mo3W5 seems to be negligible, with the exception of some changes in the electronic configuration of the cluster.Fil: Aguilera-Granja, Faustino. Universidad Autónoma de San Luis; 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"; ArgentinaSpringer2016-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/48374Aguilera-Granja, Faustino; Pis Diez, Reinaldo; Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation; Springer; Journal of Nanoparticle Research; 18; 5; 5-2016; 1-121388-0764CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s11051-016-3421-2info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs11051-016-3421-2info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:11:10Zoai:ri.conicet.gov.ar:11336/48374instacron: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:34982025-09-03 10:11:11.21CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
title Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
spellingShingle Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
Aguilera-Granja, Faustino
Density Functional Theory
Mow Clusters
Graphene Support
Nitric Oxide
Modeling And Simulation
title_short Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
title_full Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
title_fullStr Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
title_full_unstemmed Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
title_sort Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
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 Density Functional Theory
Mow Clusters
Graphene Support
Nitric Oxide
Modeling And Simulation
topic Density Functional Theory
Mow Clusters
Graphene Support
Nitric Oxide
Modeling And Simulation
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 adsorption of molecular NO on the free-standing and graphene-supported Mo3W5 cluster is studied using methods from the gradient-corrected density functional theory. Before, the effect of the graphene support on the properties of the metal cluster was investigated. The interaction between the metal cluster and the graphene sheet takes place mainly through W atoms, which form up to three bonds with the support. Interaction energies are in the range from 0.6 to 1.5 eV. An amount of charge of about 0.4–0.5 e −− is transferred from the cluster to the support. Geometric distortions in the metal aggregate are negligible. An important decrease in the magnetic moment of Mo3W5 with respect to its free-standing value is observed after the interaction with the support. Molecular NO adsorbs on sites involving W atoms only, both for the free-standing and the supported metal cluster. Adsorption energies are in a range from 2 to 4 eV. A parallel mode is the preferred mode from an energetic point of view. Moreover, for that parallel adsorption mode, the N–O bond is more effectively activated. Magnetic moments change largely after adsorption indicating important rearrangement in the electronic configuration of the metal cluster. An important amount of electronic charge is transferred both from the free-standing and from the supported metal cluster to NO. The amount of charge transferred seems to be closely related to the activation of the N–O bond. The effect of the graphene sheet on the catalytic properties of Mo3W5 seems to be negligible, with the exception of some changes in the electronic configuration of the cluster.
Fil: Aguilera-Granja, Faustino. Universidad Autónoma de San Luis; 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 adsorption of molecular NO on the free-standing and graphene-supported Mo3W5 cluster is studied using methods from the gradient-corrected density functional theory. Before, the effect of the graphene support on the properties of the metal cluster was investigated. The interaction between the metal cluster and the graphene sheet takes place mainly through W atoms, which form up to three bonds with the support. Interaction energies are in the range from 0.6 to 1.5 eV. An amount of charge of about 0.4–0.5 e −− is transferred from the cluster to the support. Geometric distortions in the metal aggregate are negligible. An important decrease in the magnetic moment of Mo3W5 with respect to its free-standing value is observed after the interaction with the support. Molecular NO adsorbs on sites involving W atoms only, both for the free-standing and the supported metal cluster. Adsorption energies are in a range from 2 to 4 eV. A parallel mode is the preferred mode from an energetic point of view. Moreover, for that parallel adsorption mode, the N–O bond is more effectively activated. Magnetic moments change largely after adsorption indicating important rearrangement in the electronic configuration of the metal cluster. An important amount of electronic charge is transferred both from the free-standing and from the supported metal cluster to NO. The amount of charge transferred seems to be closely related to the activation of the N–O bond. The effect of the graphene sheet on the catalytic properties of Mo3W5 seems to be negligible, with the exception of some changes in the electronic configuration of the cluster.
publishDate 2016
dc.date.none.fl_str_mv 2016-05
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/11336/48374
Aguilera-Granja, Faustino; Pis Diez, Reinaldo; Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation; Springer; Journal of Nanoparticle Research; 18; 5; 5-2016; 1-12
1388-0764
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48374
identifier_str_mv Aguilera-Granja, Faustino; Pis Diez, Reinaldo; Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation; Springer; Journal of Nanoparticle Research; 18; 5; 5-2016; 1-12
1388-0764
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s11051-016-3421-2
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs11051-016-3421-2
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 Springer
publisher.none.fl_str_mv Springer
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 13.13397

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