A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface

Autores
German, Estefania; Luna, Carla Romina; Marchetti, Jorge Mario; Jasen, Paula Verónica; Macchi, Carlos Eugenio; Juan, Alfredo
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ab initio calculations were used to study dehydrogenation energy in a set of systems,pure,Nb- or Zr-doped, free of defects and containing vacancy-like defects MgH2(001) surface. The preferential location site for dopants was determined by means of occupation energy analysis. Zr atom prefers substitutional and interstitial sites while Nb locates on interstitial site close to the surface. The effect of vacancies in the geometric structure and in dehydrogenation energy was considered. It was found that MgH2 containing a Mg vacancy doped with Zr, in an interstitial site and the same system containing Mg-H complex vacancy, modify the surface geometry and weakens the Mg-H bonds making easier the dehydrogenation process. When the surface is doped with Nb despite any vacancy generation, the dehydrogenation is less probable energetically in comparison with Zr-doped.
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Luna, Carla Romina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Marchetti, Jorge Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Norwegian University of Life Sciences. Department of Mathematical Science and Technology; Noruega
Fil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Macchi, Carlos Eugenio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tandil. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Materia
Magnesium Hydride
Surface
Dft
Electronic Structure
Dehydrogenation
Vacancies
Defects
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:11336/4584
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/4584
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surfaceGerman, EstefaniaLuna, Carla RominaMarchetti, Jorge MarioJasen, Paula VerónicaMacchi, Carlos EugenioJuan, AlfredoMagnesium HydrideSurfaceDftElectronic StructureDehydrogenationVacanciesDefectshttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2Ab initio calculations were used to study dehydrogenation energy in a set of systems,pure,Nb- or Zr-doped, free of defects and containing vacancy-like defects MgH2(001) surface. The preferential location site for dopants was determined by means of occupation energy analysis. Zr atom prefers substitutional and interstitial sites while Nb locates on interstitial site close to the surface. The effect of vacancies in the geometric structure and in dehydrogenation energy was considered. It was found that MgH2 containing a Mg vacancy doped with Zr, in an interstitial site and the same system containing Mg-H complex vacancy, modify the surface geometry and weakens the Mg-H bonds making easier the dehydrogenation process. When the surface is doped with Nb despite any vacancy generation, the dehydrogenation is less probable energetically in comparison with Zr-doped.Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; ArgentinaFil: Luna, Carla Romina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; ArgentinaFil: Marchetti, Jorge Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Norwegian University of Life Sciences. Department of Mathematical Science and Technology; NoruegaFil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; ArgentinaFil: Macchi, Carlos Eugenio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tandil. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; ArgentinaElsevier2013-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/vnd.rarapplication/pdfapplication/zipapplication/pdfhttp://hdl.handle.net/11336/4584German, Estefania; Luna, Carla Romina; Marchetti, Jorge Mario; Jasen, Paula Verónica; Macchi, Carlos Eugenio; et al.; A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface; Elsevier; International Journal of Hydrogen Energy; 39; 4; 11-2013; 1732–17390360-3199enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0360319913027651info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2013.11.040info:eu-repo/semantics/altIdentifier/issn/0360-3199info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:12:42Zoai:ri.conicet.gov.ar:11336/4584instacron: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:34982025-10-15 15:12:42.533CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
title A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
spellingShingle A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
German, Estefania
Magnesium Hydride
Surface
Dft
Electronic Structure
Dehydrogenation
Vacancies
Defects
title_short A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
title_full A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
title_fullStr A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
title_full_unstemmed A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
title_sort A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
dc.creator.none.fl_str_mv German, Estefania
Luna, Carla Romina
Marchetti, Jorge Mario
Jasen, Paula Verónica
Macchi, Carlos Eugenio
Juan, Alfredo
author German, Estefania
author_facet German, Estefania
Luna, Carla Romina
Marchetti, Jorge Mario
Jasen, Paula Verónica
Macchi, Carlos Eugenio
Juan, Alfredo
author_role author
author2 Luna, Carla Romina
Marchetti, Jorge Mario
Jasen, Paula Verónica
Macchi, Carlos Eugenio
Juan, Alfredo
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Magnesium Hydride
Surface
Dft
Electronic Structure
Dehydrogenation
Vacancies
Defects
topic Magnesium Hydride
Surface
Dft
Electronic Structure
Dehydrogenation
Vacancies
Defects
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Ab initio calculations were used to study dehydrogenation energy in a set of systems,pure,Nb- or Zr-doped, free of defects and containing vacancy-like defects MgH2(001) surface. The preferential location site for dopants was determined by means of occupation energy analysis. Zr atom prefers substitutional and interstitial sites while Nb locates on interstitial site close to the surface. The effect of vacancies in the geometric structure and in dehydrogenation energy was considered. It was found that MgH2 containing a Mg vacancy doped with Zr, in an interstitial site and the same system containing Mg-H complex vacancy, modify the surface geometry and weakens the Mg-H bonds making easier the dehydrogenation process. When the surface is doped with Nb despite any vacancy generation, the dehydrogenation is less probable energetically in comparison with Zr-doped.
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Luna, Carla Romina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Marchetti, Jorge Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Norwegian University of Life Sciences. Department of Mathematical Science and Technology; Noruega
Fil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Macchi, Carlos Eugenio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tandil. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
description Ab initio calculations were used to study dehydrogenation energy in a set of systems,pure,Nb- or Zr-doped, free of defects and containing vacancy-like defects MgH2(001) surface. The preferential location site for dopants was determined by means of occupation energy analysis. Zr atom prefers substitutional and interstitial sites while Nb locates on interstitial site close to the surface. The effect of vacancies in the geometric structure and in dehydrogenation energy was considered. It was found that MgH2 containing a Mg vacancy doped with Zr, in an interstitial site and the same system containing Mg-H complex vacancy, modify the surface geometry and weakens the Mg-H bonds making easier the dehydrogenation process. When the surface is doped with Nb despite any vacancy generation, the dehydrogenation is less probable energetically in comparison with Zr-doped.
publishDate 2013
dc.date.none.fl_str_mv 2013-11
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/11336/4584
German, Estefania; Luna, Carla Romina; Marchetti, Jorge Mario; Jasen, Paula Verónica; Macchi, Carlos Eugenio; et al.; A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface; Elsevier; International Journal of Hydrogen Energy; 39; 4; 11-2013; 1732–1739
0360-3199
url http://hdl.handle.net/11336/4584
identifier_str_mv German, Estefania; Luna, Carla Romina; Marchetti, Jorge Mario; Jasen, Paula Verónica; Macchi, Carlos Eugenio; et al.; A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface; Elsevier; International Journal of Hydrogen Energy; 39; 4; 11-2013; 1732–1739
0360-3199
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0360319913027651
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2013.11.040
info:eu-repo/semantics/altIdentifier/issn/0360-3199
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
application/vnd.rar
application/pdf
application/zip
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 13.221938

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