Materials for hydrogen storage
- Autores
- Robina Merlino, Ariana Melisa; Pronsato, Maria Estela
- Año de publicación
- 2015
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- In the present article two systems studied theoretically in the Physics De-partment of the Universidad Nacional del Sur are presented. Both are related to the Physics of Ma-terials, more specifically to intermetallic hydrogen storage materials, and have been developed using self-consistent Density Functional Theory (DFT) calculations. DFT is a phenomenally successful approach to finding solutions to the fundamental expression that describes the quantum behaviour of atoms and molecules, the Schrödinger equation, in settings of practical value.Laves phases, under the representative forms cubic MgCu2 (C15) and hexagonal MgZn2 (C14) and MgNi2 (C36), have been extensively studied due to their promising behavior as solid state hy-drogen storage materials, ease of synthesis by the conventional cast methods, flexibility in tailoring the thermodynamic properties and good absorp-tion/desorption kinetics and cycle life. However, they cannot be used for technological applications because of its too strong hydride stability at room temperature.In this work we studied the hydrogen absorp-tion for Zr(Cr0.5Ni0.5)2, isostructural with the MgZn2 Laves phase, with the aim to find the most energetically favorable interstitial sites to locate hydrogen. Bulk modulus and volume cell changes due to the hydrogenation process were also ana-lyzed for this phase.According to literature, the most stable were the A2B2 sites, with an absorption energy average of -0.25 eV, followed by the AB3 sites. Bulk Modu-lus fluctuated in the range of 150 and165 GPa.
Fil: Robina Merlino, Ariana Melisa. Universidad Nacional de la Patagonia "San Juan Bosco"; 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 - Materia
-
LAVES PHASES
HYDROGEN ABSORPTION
DFT - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/96724
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Materials for hydrogen storageRobina Merlino, Ariana MelisaPronsato, Maria EstelaLAVES PHASESHYDROGEN ABSORPTIONDFThttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2In the present article two systems studied theoretically in the Physics De-partment of the Universidad Nacional del Sur are presented. Both are related to the Physics of Ma-terials, more specifically to intermetallic hydrogen storage materials, and have been developed using self-consistent Density Functional Theory (DFT) calculations. DFT is a phenomenally successful approach to finding solutions to the fundamental expression that describes the quantum behaviour of atoms and molecules, the Schrödinger equation, in settings of practical value.Laves phases, under the representative forms cubic MgCu2 (C15) and hexagonal MgZn2 (C14) and MgNi2 (C36), have been extensively studied due to their promising behavior as solid state hy-drogen storage materials, ease of synthesis by the conventional cast methods, flexibility in tailoring the thermodynamic properties and good absorp-tion/desorption kinetics and cycle life. However, they cannot be used for technological applications because of its too strong hydride stability at room temperature.In this work we studied the hydrogen absorp-tion for Zr(Cr0.5Ni0.5)2, isostructural with the MgZn2 Laves phase, with the aim to find the most energetically favorable interstitial sites to locate hydrogen. Bulk modulus and volume cell changes due to the hydrogenation process were also ana-lyzed for this phase.According to literature, the most stable were the A2B2 sites, with an absorption energy average of -0.25 eV, followed by the AB3 sites. Bulk Modu-lus fluctuated in the range of 150 and165 GPa.Fil: Robina Merlino, Ariana Melisa. Universidad Nacional de la Patagonia "San Juan Bosco"; 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; ArgentinaConsejo Federal de Decanos de Ingeniería de la República Argentina2015-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/96724Robina Merlino, Ariana Melisa; Pronsato, Maria Estela; Materials for hydrogen storage; Consejo Federal de Decanos de Ingeniería de la República Argentina; Revista Argentina de Ingeniería; 6; 11-2015; 41-492314-0925CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://radi.org.ar/wp-content/uploads/2016/10/11-2.pdfinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:29:08Zoai:ri.conicet.gov.ar:11336/96724instacron: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 10:29:08.85CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Materials for hydrogen storage |
title |
Materials for hydrogen storage |
spellingShingle |
Materials for hydrogen storage Robina Merlino, Ariana Melisa LAVES PHASES HYDROGEN ABSORPTION DFT |
title_short |
Materials for hydrogen storage |
title_full |
Materials for hydrogen storage |
title_fullStr |
Materials for hydrogen storage |
title_full_unstemmed |
Materials for hydrogen storage |
title_sort |
Materials for hydrogen storage |
dc.creator.none.fl_str_mv |
Robina Merlino, Ariana Melisa Pronsato, Maria Estela |
author |
Robina Merlino, Ariana Melisa |
author_facet |
Robina Merlino, Ariana Melisa Pronsato, Maria Estela |
author_role |
author |
author2 |
Pronsato, Maria Estela |
author2_role |
author |
dc.subject.none.fl_str_mv |
LAVES PHASES HYDROGEN ABSORPTION DFT |
topic |
LAVES PHASES HYDROGEN ABSORPTION DFT |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/2.5 https://purl.org/becyt/ford/2 |
dc.description.none.fl_txt_mv |
In the present article two systems studied theoretically in the Physics De-partment of the Universidad Nacional del Sur are presented. Both are related to the Physics of Ma-terials, more specifically to intermetallic hydrogen storage materials, and have been developed using self-consistent Density Functional Theory (DFT) calculations. DFT is a phenomenally successful approach to finding solutions to the fundamental expression that describes the quantum behaviour of atoms and molecules, the Schrödinger equation, in settings of practical value.Laves phases, under the representative forms cubic MgCu2 (C15) and hexagonal MgZn2 (C14) and MgNi2 (C36), have been extensively studied due to their promising behavior as solid state hy-drogen storage materials, ease of synthesis by the conventional cast methods, flexibility in tailoring the thermodynamic properties and good absorp-tion/desorption kinetics and cycle life. However, they cannot be used for technological applications because of its too strong hydride stability at room temperature.In this work we studied the hydrogen absorp-tion for Zr(Cr0.5Ni0.5)2, isostructural with the MgZn2 Laves phase, with the aim to find the most energetically favorable interstitial sites to locate hydrogen. Bulk modulus and volume cell changes due to the hydrogenation process were also ana-lyzed for this phase.According to literature, the most stable were the A2B2 sites, with an absorption energy average of -0.25 eV, followed by the AB3 sites. Bulk Modu-lus fluctuated in the range of 150 and165 GPa. Fil: Robina Merlino, Ariana Melisa. Universidad Nacional de la Patagonia "San Juan Bosco"; 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 |
description |
In the present article two systems studied theoretically in the Physics De-partment of the Universidad Nacional del Sur are presented. Both are related to the Physics of Ma-terials, more specifically to intermetallic hydrogen storage materials, and have been developed using self-consistent Density Functional Theory (DFT) calculations. DFT is a phenomenally successful approach to finding solutions to the fundamental expression that describes the quantum behaviour of atoms and molecules, the Schrödinger equation, in settings of practical value.Laves phases, under the representative forms cubic MgCu2 (C15) and hexagonal MgZn2 (C14) and MgNi2 (C36), have been extensively studied due to their promising behavior as solid state hy-drogen storage materials, ease of synthesis by the conventional cast methods, flexibility in tailoring the thermodynamic properties and good absorp-tion/desorption kinetics and cycle life. However, they cannot be used for technological applications because of its too strong hydride stability at room temperature.In this work we studied the hydrogen absorp-tion for Zr(Cr0.5Ni0.5)2, isostructural with the MgZn2 Laves phase, with the aim to find the most energetically favorable interstitial sites to locate hydrogen. Bulk modulus and volume cell changes due to the hydrogenation process were also ana-lyzed for this phase.According to literature, the most stable were the A2B2 sites, with an absorption energy average of -0.25 eV, followed by the AB3 sites. Bulk Modu-lus fluctuated in the range of 150 and165 GPa. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015-11 |
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/11336/96724 Robina Merlino, Ariana Melisa; Pronsato, Maria Estela; Materials for hydrogen storage; Consejo Federal de Decanos de Ingeniería de la República Argentina; Revista Argentina de Ingeniería; 6; 11-2015; 41-49 2314-0925 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/96724 |
identifier_str_mv |
Robina Merlino, Ariana Melisa; Pronsato, Maria Estela; Materials for hydrogen storage; Consejo Federal de Decanos de Ingeniería de la República Argentina; Revista Argentina de Ingeniería; 6; 11-2015; 41-49 2314-0925 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://radi.org.ar/wp-content/uploads/2016/10/11-2.pdf |
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 |
Consejo Federal de Decanos de Ingeniería de la República Argentina |
publisher.none.fl_str_mv |
Consejo Federal de Decanos de Ingeniería de la República Argentina |
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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1844614296873467904 |
score |
13.070432 |