A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4

Autores
Jasen, Paula Verónica; Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Nagel, Oscar Amadeo; González, Gustavo A.; Juan, Alfredo
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic properties of the Mg2 NiH4 monoclinic phase are calculated using a density functional approach calculation. The crystalline parameters and interatomic distances calculated are close to the experimental values within a 3% error. We also evaluate the density of states (DOS) and character of the chemical bonding for the hydrogen's located in their equilibrium positions. While the Ni-Mg interaction is dominant in the pure alloy, in the hydride the hydrogen atoms present a bonding much more developed with Ni than with Mg. The principal bonding interaction is Ni sp-H s. Moreover, a small bonding between Ni deg and H 1s is observed. Up the Fermi level, the Ni-H interaction is slightly antibonding. The Mg-Ni bonding interactions are weaker in the hydride phase when compared with the pure Mg2 Ni alloy. The present study is potentially useful because the alloys Mg-Ni are good materials for hydrogen storage. © 2007 International Association for Hydrogen Energy.
Fil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Nagel, Oscar Amadeo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: González, Gustavo A.. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
DFT
ELECTRONIC STRUCTURE
HYDRIDE
MG2 NIH4
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/71040
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/71040
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4Jasen, Paula VerónicaGonzalez, Estela AndreaBrizuela, Graciela PetraNagel, Oscar AmadeoGonzález, Gustavo A.Juan, AlfredoDFTELECTRONIC STRUCTUREHYDRIDEMG2 NIH4https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electronic properties of the Mg2 NiH4 monoclinic phase are calculated using a density functional approach calculation. The crystalline parameters and interatomic distances calculated are close to the experimental values within a 3% error. We also evaluate the density of states (DOS) and character of the chemical bonding for the hydrogen's located in their equilibrium positions. While the Ni-Mg interaction is dominant in the pure alloy, in the hydride the hydrogen atoms present a bonding much more developed with Ni than with Mg. The principal bonding interaction is Ni sp-H s. Moreover, a small bonding between Ni deg and H 1s is observed. Up the Fermi level, the Ni-H interaction is slightly antibonding. The Mg-Ni bonding interactions are weaker in the hydride phase when compared with the pure Mg2 Ni alloy. The present study is potentially useful because the alloys Mg-Ni are good materials for hydrogen storage. © 2007 International Association for Hydrogen Energy.Fil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Nagel, Oscar Amadeo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: González, Gustavo A.. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaPergamon-Elsevier Science Ltd2007-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/71040Jasen, Paula Verónica; Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Nagel, Oscar Amadeo; González, Gustavo A.; et al.; A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 32; 18; 12-2007; 4943-49480360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2007.08.011info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0360319907004776info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:45:32Zoai:ri.conicet.gov.ar:11336/71040instacron: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 09:45:32.838CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4
title A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4
spellingShingle A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4
Jasen, Paula Verónica
DFT
ELECTRONIC STRUCTURE
HYDRIDE
MG2 NIH4
title_short A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4
title_full A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4
title_fullStr A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4
title_full_unstemmed A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4
title_sort A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4
dc.creator.none.fl_str_mv Jasen, Paula Verónica
Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Nagel, Oscar Amadeo
González, Gustavo A.
Juan, Alfredo
author Jasen, Paula Verónica
author_facet Jasen, Paula Verónica
Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Nagel, Oscar Amadeo
González, Gustavo A.
Juan, Alfredo
author_role author
author2 Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Nagel, Oscar Amadeo
González, Gustavo A.
Juan, Alfredo
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv DFT
ELECTRONIC STRUCTURE
HYDRIDE
MG2 NIH4
topic DFT
ELECTRONIC STRUCTURE
HYDRIDE
MG2 NIH4
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The electronic properties of the Mg2 NiH4 monoclinic phase are calculated using a density functional approach calculation. The crystalline parameters and interatomic distances calculated are close to the experimental values within a 3% error. We also evaluate the density of states (DOS) and character of the chemical bonding for the hydrogen's located in their equilibrium positions. While the Ni-Mg interaction is dominant in the pure alloy, in the hydride the hydrogen atoms present a bonding much more developed with Ni than with Mg. The principal bonding interaction is Ni sp-H s. Moreover, a small bonding between Ni deg and H 1s is observed. Up the Fermi level, the Ni-H interaction is slightly antibonding. The Mg-Ni bonding interactions are weaker in the hydride phase when compared with the pure Mg2 Ni alloy. The present study is potentially useful because the alloys Mg-Ni are good materials for hydrogen storage. © 2007 International Association for Hydrogen Energy.
Fil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Nagel, Oscar Amadeo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: González, Gustavo A.. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description The electronic properties of the Mg2 NiH4 monoclinic phase are calculated using a density functional approach calculation. The crystalline parameters and interatomic distances calculated are close to the experimental values within a 3% error. We also evaluate the density of states (DOS) and character of the chemical bonding for the hydrogen's located in their equilibrium positions. While the Ni-Mg interaction is dominant in the pure alloy, in the hydride the hydrogen atoms present a bonding much more developed with Ni than with Mg. The principal bonding interaction is Ni sp-H s. Moreover, a small bonding between Ni deg and H 1s is observed. Up the Fermi level, the Ni-H interaction is slightly antibonding. The Mg-Ni bonding interactions are weaker in the hydride phase when compared with the pure Mg2 Ni alloy. The present study is potentially useful because the alloys Mg-Ni are good materials for hydrogen storage. © 2007 International Association for Hydrogen Energy.
publishDate 2007
dc.date.none.fl_str_mv 2007-12
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/11336/71040
Jasen, Paula Verónica; Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Nagel, Oscar Amadeo; González, Gustavo A.; et al.; A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 32; 18; 12-2007; 4943-4948
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71040
identifier_str_mv Jasen, Paula Verónica; Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Nagel, Oscar Amadeo; González, Gustavo A.; et al.; A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2 NiH4; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 32; 18; 12-2007; 4943-4948
0360-3199
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2007.08.011
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0360319907004776
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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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