A model for atomic hydrogen-bimetal interactions

Autores
Simonetti, Sandra Isabel; Canto, C.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of atomic H on the bimetallic FeNi(111) surface has been studied by ASED-MO tight binding calculations. The energy of the system was calculated by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. Seven H locations on the alloy surface were selected and the hydrogen atom was positioned in their energy minima configurations. By ASED-MO calculations, the H atom presents its most stable position when it bonds on top Fe atom at 1.5 Å and, on bridge Fe-Fe at 0.7 Å, respectively. In these cases, the strength of the local Fe-Fe bond decreases 12% and 33% of its original bulk value, respectively. As a consequence of Fe-H interaction, a decohesion mechanism in the Fe-Fe bond could be evidenced. On the other hand, the Fe-Ni and Ni-Ni superficial bonds are slightly modified between 0.4 and 2%. A discussion based on electronic structure studies using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves is presented.
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. Universidad Nacional del Sur; Argentina
Fil: C. Canto. Universidad Autonoma de Campeche; México
Materia
ALLOY
HYDROGEN
IRON
MODELLING STUDIES
NICKEL
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:11336/94847
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/94847
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A model for atomic hydrogen-bimetal interactionsSimonetti, Sandra IsabelCanto, C.ALLOYHYDROGENIRONMODELLING STUDIESNICKELhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The adsorption of atomic H on the bimetallic FeNi(111) surface has been studied by ASED-MO tight binding calculations. The energy of the system was calculated by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. Seven H locations on the alloy surface were selected and the hydrogen atom was positioned in their energy minima configurations. By ASED-MO calculations, the H atom presents its most stable position when it bonds on top Fe atom at 1.5 Å and, on bridge Fe-Fe at 0.7 Å, respectively. In these cases, the strength of the local Fe-Fe bond decreases 12% and 33% of its original bulk value, respectively. As a consequence of Fe-H interaction, a decohesion mechanism in the Fe-Fe bond could be evidenced. On the other hand, the Fe-Ni and Ni-Ni superficial bonds are slightly modified between 0.4 and 2%. A discussion based on electronic structure studies using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves is presented.Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. Universidad Nacional del Sur; ArgentinaFil: C. Canto. Universidad Autonoma de Campeche; MéxicoPergamon-Elsevier Science Ltd2012-10-31info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/94847Simonetti, Sandra Isabel; Canto, C.; A model for atomic hydrogen-bimetal interactions; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 37; 19; 31-10-2012; 14730-147340360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0360319911027807info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2011.12.087info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:09:32Zoai:ri.conicet.gov.ar:11336/94847instacron: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 10:09:32.502CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A model for atomic hydrogen-bimetal interactions
title A model for atomic hydrogen-bimetal interactions
spellingShingle A model for atomic hydrogen-bimetal interactions
Simonetti, Sandra Isabel
ALLOY
HYDROGEN
IRON
MODELLING STUDIES
NICKEL
title_short A model for atomic hydrogen-bimetal interactions
title_full A model for atomic hydrogen-bimetal interactions
title_fullStr A model for atomic hydrogen-bimetal interactions
title_full_unstemmed A model for atomic hydrogen-bimetal interactions
title_sort A model for atomic hydrogen-bimetal interactions
dc.creator.none.fl_str_mv Simonetti, Sandra Isabel
Canto, C.
author Simonetti, Sandra Isabel
author_facet Simonetti, Sandra Isabel
Canto, C.
author_role author
author2 Canto, C.
author2_role author
dc.subject.none.fl_str_mv ALLOY
HYDROGEN
IRON
MODELLING STUDIES
NICKEL
topic ALLOY
HYDROGEN
IRON
MODELLING STUDIES
NICKEL
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The adsorption of atomic H on the bimetallic FeNi(111) surface has been studied by ASED-MO tight binding calculations. The energy of the system was calculated by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. Seven H locations on the alloy surface were selected and the hydrogen atom was positioned in their energy minima configurations. By ASED-MO calculations, the H atom presents its most stable position when it bonds on top Fe atom at 1.5 Å and, on bridge Fe-Fe at 0.7 Å, respectively. In these cases, the strength of the local Fe-Fe bond decreases 12% and 33% of its original bulk value, respectively. As a consequence of Fe-H interaction, a decohesion mechanism in the Fe-Fe bond could be evidenced. On the other hand, the Fe-Ni and Ni-Ni superficial bonds are slightly modified between 0.4 and 2%. A discussion based on electronic structure studies using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves is presented.
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. Universidad Nacional del Sur; Argentina
Fil: C. Canto. Universidad Autonoma de Campeche; México
description The adsorption of atomic H on the bimetallic FeNi(111) surface has been studied by ASED-MO tight binding calculations. The energy of the system was calculated by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. Seven H locations on the alloy surface were selected and the hydrogen atom was positioned in their energy minima configurations. By ASED-MO calculations, the H atom presents its most stable position when it bonds on top Fe atom at 1.5 Å and, on bridge Fe-Fe at 0.7 Å, respectively. In these cases, the strength of the local Fe-Fe bond decreases 12% and 33% of its original bulk value, respectively. As a consequence of Fe-H interaction, a decohesion mechanism in the Fe-Fe bond could be evidenced. On the other hand, the Fe-Ni and Ni-Ni superficial bonds are slightly modified between 0.4 and 2%. A discussion based on electronic structure studies using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves is presented.
publishDate 2012
dc.date.none.fl_str_mv 2012-10-31
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/11336/94847
Simonetti, Sandra Isabel; Canto, C.; A model for atomic hydrogen-bimetal interactions; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 37; 19; 31-10-2012; 14730-14734
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/94847
identifier_str_mv Simonetti, Sandra Isabel; Canto, C.; A model for atomic hydrogen-bimetal interactions; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 37; 19; 31-10-2012; 14730-14734
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/url/https://www.sciencedirect.com/science/article/pii/S0360319911027807
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2011.12.087
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 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
_version_ 1842270084963237888
score 13.13397

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