A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface

Autores
German, Estefania; Verdinelli, Valeria; Luna, Carla Romina; Juan, Alfredo; Sholl, David
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
DFT calculations were used to study hydrogen desorption energy in a set of pure, Nb- or Zr-doped systems, containing vacancy-like defects and a MgH2 (110) defect-free surface. The preferential location site for dopants was determined by means of occupation energy analysis. Both transition metal atoms (Nb and Zr) preferred interstitial sites. The effect of vacancies in the systems was also considered. MgH2 with a Nb interstitial atom and MgH2 with a Zr interstitial atom containing a Mg vacancy modifies the surface geometry and weakens the Mg–H bonds thus easing the H desorption process.
Fil: German, Estefania. Georgia Institute of Techology; Estados Unidos. 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: Verdinelli, Valeria. 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: Luna, Carla Romina. 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
Fil: Sholl, David. Georgia Institute of Techology; Estados Unidos
Materia
Mgh2
Zr-Doped
Nb-Doped
H Desorption
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:11336/29820
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) SurfaceGerman, EstefaniaVerdinelli, ValeriaLuna, Carla RominaJuan, AlfredoSholl, DavidMgh2Zr-DopedNb-DopedH Desorptionhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1DFT calculations were used to study hydrogen desorption energy in a set of pure, Nb- or Zr-doped systems, containing vacancy-like defects and a MgH2 (110) defect-free surface. The preferential location site for dopants was determined by means of occupation energy analysis. Both transition metal atoms (Nb and Zr) preferred interstitial sites. The effect of vacancies in the systems was also considered. MgH2 with a Nb interstitial atom and MgH2 with a Zr interstitial atom containing a Mg vacancy modifies the surface geometry and weakens the Mg–H bonds thus easing the H desorption process.Fil: German, Estefania. Georgia Institute of Techology; Estados Unidos. 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: Verdinelli, Valeria. 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: Luna, Carla Romina. 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; ArgentinaFil: Sholl, David. Georgia Institute of Techology; Estados UnidosAmerican Chemical Society2014-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/29820German, Estefania; Verdinelli, Valeria; Luna, Carla Romina; Juan, Alfredo; Sholl, David ; A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface; American Chemical Society; Journal of Physical Chemistry C; 118; 8; 2-2014; 4231-42371932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp411714dinfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/jp411714dinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:33:28Zoai:ri.conicet.gov.ar:11336/29820instacron: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 10:33:28.847CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface
title A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface
spellingShingle A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface
German, Estefania
Mgh2
Zr-Doped
Nb-Doped
H Desorption
title_short A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface
title_full A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface
title_fullStr A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface
title_full_unstemmed A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface
title_sort A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface
dc.creator.none.fl_str_mv German, Estefania
Verdinelli, Valeria
Luna, Carla Romina
Juan, Alfredo
Sholl, David
author German, Estefania
author_facet German, Estefania
Verdinelli, Valeria
Luna, Carla Romina
Juan, Alfredo
Sholl, David
author_role author
author2 Verdinelli, Valeria
Luna, Carla Romina
Juan, Alfredo
Sholl, David
author2_role author
author
author
author
dc.subject.none.fl_str_mv Mgh2
Zr-Doped
Nb-Doped
H Desorption
topic Mgh2
Zr-Doped
Nb-Doped
H Desorption
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv DFT calculations were used to study hydrogen desorption energy in a set of pure, Nb- or Zr-doped systems, containing vacancy-like defects and a MgH2 (110) defect-free surface. The preferential location site for dopants was determined by means of occupation energy analysis. Both transition metal atoms (Nb and Zr) preferred interstitial sites. The effect of vacancies in the systems was also considered. MgH2 with a Nb interstitial atom and MgH2 with a Zr interstitial atom containing a Mg vacancy modifies the surface geometry and weakens the Mg–H bonds thus easing the H desorption process.
Fil: German, Estefania. Georgia Institute of Techology; Estados Unidos. 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: Verdinelli, Valeria. 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: Luna, Carla Romina. 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
Fil: Sholl, David. Georgia Institute of Techology; Estados Unidos
description DFT calculations were used to study hydrogen desorption energy in a set of pure, Nb- or Zr-doped systems, containing vacancy-like defects and a MgH2 (110) defect-free surface. The preferential location site for dopants was determined by means of occupation energy analysis. Both transition metal atoms (Nb and Zr) preferred interstitial sites. The effect of vacancies in the systems was also considered. MgH2 with a Nb interstitial atom and MgH2 with a Zr interstitial atom containing a Mg vacancy modifies the surface geometry and weakens the Mg–H bonds thus easing the H desorption process.
publishDate 2014
dc.date.none.fl_str_mv 2014-02
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/11336/29820
German, Estefania; Verdinelli, Valeria; Luna, Carla Romina; Juan, Alfredo; Sholl, David ; A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface; American Chemical Society; Journal of Physical Chemistry C; 118; 8; 2-2014; 4231-4237
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/29820
identifier_str_mv German, Estefania; Verdinelli, Valeria; Luna, Carla Romina; Juan, Alfredo; Sholl, David ; A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface; American Chemical Society; Journal of Physical Chemistry C; 118; 8; 2-2014; 4231-4237
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp411714d
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/jp411714d
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/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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