Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell

Autores
Canto, G.; Salazar Ehuan, I.; González Sánchez, J.; Tapia, A.; Quijano, R.; Simonetti, Sandra Isabel
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Calculations using the SIESTA code have been performed to study the location of one and two hydrogens in a vacancy zone of a Fe50Ni50 cell. H debilitates the original metal–metal bonds by forming strong interactions with the metallic matrix. The Fe–H interaction is stronger than the Ni–H interaction. The H–metal exchange contributes to this process. After first H atom adsorption, the strength of the nearest Fe–Fe, Fe–Ni and Ni–Ni bonds decreases to about 89%, 15% and 1%, respectively. Then, the Fe–Fe bond is the most affected. The adsorption of an additional H atom modified the metal–metal strength in a lesser percent. Then, no additional decohesion is observed in the metallic bonds when two H atoms are present but in this case more metallic bonds are affected. The H–H interaction is small; an H2 molecule is not formed in the vacancy zone of the Fe50Ni50 cell.
Fil: Canto, G.. Universidad Autónoma de Campeche; México
Fil: Salazar Ehuan, I.. Universidad Autónoma de Campeche; México
Fil: González Sánchez, J.. Universidad Autónoma de Campeche; México
Fil: Tapia, A.. Universidad Autónoma de Yucatán; México
Fil: Quijano, R.. Universidad Autónoma de Yucatán; México
Fil: Simonetti, Sandra Isabel. 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
Hydrogen
Iron
Nickel
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:11336/29894
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cellCanto, G.Salazar Ehuan, I.González Sánchez, J.Tapia, A.Quijano, R.Simonetti, Sandra IsabelHydrogenIronNickelhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Calculations using the SIESTA code have been performed to study the location of one and two hydrogens in a vacancy zone of a Fe50Ni50 cell. H debilitates the original metal–metal bonds by forming strong interactions with the metallic matrix. The Fe–H interaction is stronger than the Ni–H interaction. The H–metal exchange contributes to this process. After first H atom adsorption, the strength of the nearest Fe–Fe, Fe–Ni and Ni–Ni bonds decreases to about 89%, 15% and 1%, respectively. Then, the Fe–Fe bond is the most affected. The adsorption of an additional H atom modified the metal–metal strength in a lesser percent. Then, no additional decohesion is observed in the metallic bonds when two H atoms are present but in this case more metallic bonds are affected. The H–H interaction is small; an H2 molecule is not formed in the vacancy zone of the Fe50Ni50 cell.Fil: Canto, G.. Universidad Autónoma de Campeche; MéxicoFil: Salazar Ehuan, I.. Universidad Autónoma de Campeche; MéxicoFil: González Sánchez, J.. Universidad Autónoma de Campeche; MéxicoFil: Tapia, A.. Universidad Autónoma de Yucatán; MéxicoFil: Quijano, R.. Universidad Autónoma de Yucatán; MéxicoFil: Simonetti, Sandra Isabel. 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; ArgentinaElsevier2014-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/29894Canto, G.; Salazar Ehuan, I.; González Sánchez, J.; Tapia, A.; Quijano, R.; et al.; Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell; Elsevier; International Journal of Hydrogen Energy; 39; 16; 1-2014; 8744-87480360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2013.12.039info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S036031991302973Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:48:32Zoai:ri.conicet.gov.ar:11336/29894instacron: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 09:48:33.179CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell
title Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell
spellingShingle Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell
Canto, G.
Hydrogen
Iron
Nickel
title_short Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell
title_full Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell
title_fullStr Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell
title_full_unstemmed Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell
title_sort Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell
dc.creator.none.fl_str_mv Canto, G.
Salazar Ehuan, I.
González Sánchez, J.
Tapia, A.
Quijano, R.
Simonetti, Sandra Isabel
author Canto, G.
author_facet Canto, G.
Salazar Ehuan, I.
González Sánchez, J.
Tapia, A.
Quijano, R.
Simonetti, Sandra Isabel
author_role author
author2 Salazar Ehuan, I.
González Sánchez, J.
Tapia, A.
Quijano, R.
Simonetti, Sandra Isabel
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Hydrogen
Iron
Nickel
topic Hydrogen
Iron
Nickel
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Calculations using the SIESTA code have been performed to study the location of one and two hydrogens in a vacancy zone of a Fe50Ni50 cell. H debilitates the original metal–metal bonds by forming strong interactions with the metallic matrix. The Fe–H interaction is stronger than the Ni–H interaction. The H–metal exchange contributes to this process. After first H atom adsorption, the strength of the nearest Fe–Fe, Fe–Ni and Ni–Ni bonds decreases to about 89%, 15% and 1%, respectively. Then, the Fe–Fe bond is the most affected. The adsorption of an additional H atom modified the metal–metal strength in a lesser percent. Then, no additional decohesion is observed in the metallic bonds when two H atoms are present but in this case more metallic bonds are affected. The H–H interaction is small; an H2 molecule is not formed in the vacancy zone of the Fe50Ni50 cell.
Fil: Canto, G.. Universidad Autónoma de Campeche; México
Fil: Salazar Ehuan, I.. Universidad Autónoma de Campeche; México
Fil: González Sánchez, J.. Universidad Autónoma de Campeche; México
Fil: Tapia, A.. Universidad Autónoma de Yucatán; México
Fil: Quijano, R.. Universidad Autónoma de Yucatán; México
Fil: Simonetti, Sandra Isabel. 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 Calculations using the SIESTA code have been performed to study the location of one and two hydrogens in a vacancy zone of a Fe50Ni50 cell. H debilitates the original metal–metal bonds by forming strong interactions with the metallic matrix. The Fe–H interaction is stronger than the Ni–H interaction. The H–metal exchange contributes to this process. After first H atom adsorption, the strength of the nearest Fe–Fe, Fe–Ni and Ni–Ni bonds decreases to about 89%, 15% and 1%, respectively. Then, the Fe–Fe bond is the most affected. The adsorption of an additional H atom modified the metal–metal strength in a lesser percent. Then, no additional decohesion is observed in the metallic bonds when two H atoms are present but in this case more metallic bonds are affected. The H–H interaction is small; an H2 molecule is not formed in the vacancy zone of the Fe50Ni50 cell.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
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/11336/29894
Canto, G.; Salazar Ehuan, I.; González Sánchez, J.; Tapia, A.; Quijano, R.; et al.; Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell; Elsevier; International Journal of Hydrogen Energy; 39; 16; 1-2014; 8744-8748
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/29894
identifier_str_mv Canto, G.; Salazar Ehuan, I.; González Sánchez, J.; Tapia, A.; Quijano, R.; et al.; Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell; Elsevier; International Journal of Hydrogen Energy; 39; 16; 1-2014; 8744-8748
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.2013.12.039
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S036031991302973X
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
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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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