Simulation of hydrogen trapping at defects in Pd

Autores
Gesari, Susana Beatriz; Pronsato, Maria Estela; Juan, Alfredo
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The interaction of hydrogen with defects in palladium was studied using qualitative electronic structure calculations in the framework of the Atom Superposition and Electron Delocalization Molecular Orbital (ASED-MO) theory. Interatomic distances, energies and electronic structure for hydrogen at a dislocation and at a vacancy were determined and compared with that for an octahedral site in the Pd fcc lattice. We found that a repulsive H-H interaction is developed if these atoms occupy interstitial sites in a regular lattice. However, when the H atoms are close to a dislocation, the accumulation becomes possible. It was found that the dislocation allows hydrogen association at interatomic distances close to molecular hydrogen. The Density of States (DOS) and Crystal Orbital Overlap Population (COOP) curves were used to shed more light on the interstitial-Pd-defect interactions. Hydrogen produce changes in the local and global electronic structure of the host metal and induce changes in the cohesive forces between atoms in the host matrix. In all cases, it was found that strong bonds between Pd and H atoms are formed while metal-metal bonds are weakened. The metal-hydrogen bonds were characterized by charge transfer from metal atoms to hydrogen.
Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Pronsato, Maria Estela. 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: 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
Dislocation
Hydrogen
Palladium
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:11336/69637
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Simulation of hydrogen trapping at defects in PdGesari, Susana BeatrizPronsato, Maria EstelaJuan, AlfredoDislocationHydrogenPalladiumhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The interaction of hydrogen with defects in palladium was studied using qualitative electronic structure calculations in the framework of the Atom Superposition and Electron Delocalization Molecular Orbital (ASED-MO) theory. Interatomic distances, energies and electronic structure for hydrogen at a dislocation and at a vacancy were determined and compared with that for an octahedral site in the Pd fcc lattice. We found that a repulsive H-H interaction is developed if these atoms occupy interstitial sites in a regular lattice. However, when the H atoms are close to a dislocation, the accumulation becomes possible. It was found that the dislocation allows hydrogen association at interatomic distances close to molecular hydrogen. The Density of States (DOS) and Crystal Orbital Overlap Population (COOP) curves were used to shed more light on the interstitial-Pd-defect interactions. Hydrogen produce changes in the local and global electronic structure of the host metal and induce changes in the cohesive forces between atoms in the host matrix. In all cases, it was found that strong bonds between Pd and H atoms are formed while metal-metal bonds are weakened. The metal-hydrogen bonds were characterized by charge transfer from metal atoms to hydrogen.Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Pronsato, Maria Estela. 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: 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 Ltd2009-05-16info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/69637Gesari, Susana Beatriz; Pronsato, Maria Estela; Juan, Alfredo; Simulation of hydrogen trapping at defects in Pd; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 34; 8; 16-5-2009; 3511-35180360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0360319909002869info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2009.02.048info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:04:31Zoai:ri.conicet.gov.ar:11336/69637instacron: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 10:04:31.374CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Simulation of hydrogen trapping at defects in Pd
title Simulation of hydrogen trapping at defects in Pd
spellingShingle Simulation of hydrogen trapping at defects in Pd
Gesari, Susana Beatriz
Dislocation
Hydrogen
Palladium
title_short Simulation of hydrogen trapping at defects in Pd
title_full Simulation of hydrogen trapping at defects in Pd
title_fullStr Simulation of hydrogen trapping at defects in Pd
title_full_unstemmed Simulation of hydrogen trapping at defects in Pd
title_sort Simulation of hydrogen trapping at defects in Pd
dc.creator.none.fl_str_mv Gesari, Susana Beatriz
Pronsato, Maria Estela
Juan, Alfredo
author Gesari, Susana Beatriz
author_facet Gesari, Susana Beatriz
Pronsato, Maria Estela
Juan, Alfredo
author_role author
author2 Pronsato, Maria Estela
Juan, Alfredo
author2_role author
author
dc.subject.none.fl_str_mv Dislocation
Hydrogen
Palladium
topic Dislocation
Hydrogen
Palladium
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 interaction of hydrogen with defects in palladium was studied using qualitative electronic structure calculations in the framework of the Atom Superposition and Electron Delocalization Molecular Orbital (ASED-MO) theory. Interatomic distances, energies and electronic structure for hydrogen at a dislocation and at a vacancy were determined and compared with that for an octahedral site in the Pd fcc lattice. We found that a repulsive H-H interaction is developed if these atoms occupy interstitial sites in a regular lattice. However, when the H atoms are close to a dislocation, the accumulation becomes possible. It was found that the dislocation allows hydrogen association at interatomic distances close to molecular hydrogen. The Density of States (DOS) and Crystal Orbital Overlap Population (COOP) curves were used to shed more light on the interstitial-Pd-defect interactions. Hydrogen produce changes in the local and global electronic structure of the host metal and induce changes in the cohesive forces between atoms in the host matrix. In all cases, it was found that strong bonds between Pd and H atoms are formed while metal-metal bonds are weakened. The metal-hydrogen bonds were characterized by charge transfer from metal atoms to hydrogen.
Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Pronsato, Maria Estela. 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: 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 interaction of hydrogen with defects in palladium was studied using qualitative electronic structure calculations in the framework of the Atom Superposition and Electron Delocalization Molecular Orbital (ASED-MO) theory. Interatomic distances, energies and electronic structure for hydrogen at a dislocation and at a vacancy were determined and compared with that for an octahedral site in the Pd fcc lattice. We found that a repulsive H-H interaction is developed if these atoms occupy interstitial sites in a regular lattice. However, when the H atoms are close to a dislocation, the accumulation becomes possible. It was found that the dislocation allows hydrogen association at interatomic distances close to molecular hydrogen. The Density of States (DOS) and Crystal Orbital Overlap Population (COOP) curves were used to shed more light on the interstitial-Pd-defect interactions. Hydrogen produce changes in the local and global electronic structure of the host metal and induce changes in the cohesive forces between atoms in the host matrix. In all cases, it was found that strong bonds between Pd and H atoms are formed while metal-metal bonds are weakened. The metal-hydrogen bonds were characterized by charge transfer from metal atoms to hydrogen.
publishDate 2009
dc.date.none.fl_str_mv 2009-05-16
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/11336/69637
Gesari, Susana Beatriz; Pronsato, Maria Estela; Juan, Alfredo; Simulation of hydrogen trapping at defects in Pd; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 34; 8; 16-5-2009; 3511-3518
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/69637
identifier_str_mv Gesari, Susana Beatriz; Pronsato, Maria Estela; Juan, Alfredo; Simulation of hydrogen trapping at defects in Pd; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 34; 8; 16-5-2009; 3511-3518
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/S0360319909002869
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2009.02.048
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
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 13.13397

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