First-principles studies of lithium hydride series for hydrogen storage

Autores
Napan Maldonado, Rocio del Pilar; Peltzer y Blanca, Eitel Leopoldo
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The application of hydrogen as a clean energy source is based on storage of hydrogen. In metal hydrides is possible, since many metals react readily with hydrogen forming a stable metal hydride. Thus, saline hydrides such as lithium hydride have appeared as new alternatives to this, because of their high reactivity and reversibility. The first principles calculations based on density functional theory (DFT) have been used to study the physical properties of several Li-H compounds. The crystal structure, electronic properties and internal optimization parameters are treated by the LAPW method implemented in the WIEN2k code. In the present study we show the comparison of three different phases of lithium hydride compounds, in six different crystal structures, with the purpose of comparing the formation energies in all cases, and determine which is the structure, with the best structural properties for applications as hydrogen reservoir. The comparisons between the results obtained in the structures of lithium-hydride are discussed in this work. © 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights.
Fil: Napan Maldonado, Rocio del Pilar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Electrotecnia. Grupo de Estudio de Materiales y Dispositivos Electrónicos; Argentina
Fil: Peltzer y Blanca, Eitel Leopoldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Electrotecnia. Grupo de Estudio de Materiales y Dispositivos Electrónicos; Argentina
Materia
First Principles Calculations
Lithium Hydride
Structural Properties
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:11336/76020
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/76020
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling First-principles studies of lithium hydride series for hydrogen storageNapan Maldonado, Rocio del PilarPeltzer y Blanca, Eitel LeopoldoFirst Principles CalculationsLithium HydrideStructural Propertieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The application of hydrogen as a clean energy source is based on storage of hydrogen. In metal hydrides is possible, since many metals react readily with hydrogen forming a stable metal hydride. Thus, saline hydrides such as lithium hydride have appeared as new alternatives to this, because of their high reactivity and reversibility. The first principles calculations based on density functional theory (DFT) have been used to study the physical properties of several Li-H compounds. The crystal structure, electronic properties and internal optimization parameters are treated by the LAPW method implemented in the WIEN2k code. In the present study we show the comparison of three different phases of lithium hydride compounds, in six different crystal structures, with the purpose of comparing the formation energies in all cases, and determine which is the structure, with the best structural properties for applications as hydrogen reservoir. The comparisons between the results obtained in the structures of lithium-hydride are discussed in this work. © 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights.Fil: Napan Maldonado, Rocio del Pilar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Electrotecnia. Grupo de Estudio de Materiales y Dispositivos Electrónicos; ArgentinaFil: Peltzer y Blanca, Eitel Leopoldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Electrotecnia. Grupo de Estudio de Materiales y Dispositivos Electrónicos; ArgentinaPergamon-Elsevier Science Ltd2012-04-21info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/76020Napan Maldonado, Rocio del Pilar; Peltzer y Blanca, Eitel Leopoldo; First-principles studies of lithium hydride series for hydrogen storage; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 37; 7; 21-4-2012; 5784-57890360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2011.12.117info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0360319911028400info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:04:10Zoai:ri.conicet.gov.ar:11336/76020instacron: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 10:04:10.813CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv First-principles studies of lithium hydride series for hydrogen storage
title First-principles studies of lithium hydride series for hydrogen storage
spellingShingle First-principles studies of lithium hydride series for hydrogen storage
Napan Maldonado, Rocio del Pilar
First Principles Calculations
Lithium Hydride
Structural Properties
title_short First-principles studies of lithium hydride series for hydrogen storage
title_full First-principles studies of lithium hydride series for hydrogen storage
title_fullStr First-principles studies of lithium hydride series for hydrogen storage
title_full_unstemmed First-principles studies of lithium hydride series for hydrogen storage
title_sort First-principles studies of lithium hydride series for hydrogen storage
dc.creator.none.fl_str_mv Napan Maldonado, Rocio del Pilar
Peltzer y Blanca, Eitel Leopoldo
author Napan Maldonado, Rocio del Pilar
author_facet Napan Maldonado, Rocio del Pilar
Peltzer y Blanca, Eitel Leopoldo
author_role author
author2 Peltzer y Blanca, Eitel Leopoldo
author2_role author
dc.subject.none.fl_str_mv First Principles Calculations
Lithium Hydride
Structural Properties
topic First Principles Calculations
Lithium Hydride
Structural Properties
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 application of hydrogen as a clean energy source is based on storage of hydrogen. In metal hydrides is possible, since many metals react readily with hydrogen forming a stable metal hydride. Thus, saline hydrides such as lithium hydride have appeared as new alternatives to this, because of their high reactivity and reversibility. The first principles calculations based on density functional theory (DFT) have been used to study the physical properties of several Li-H compounds. The crystal structure, electronic properties and internal optimization parameters are treated by the LAPW method implemented in the WIEN2k code. In the present study we show the comparison of three different phases of lithium hydride compounds, in six different crystal structures, with the purpose of comparing the formation energies in all cases, and determine which is the structure, with the best structural properties for applications as hydrogen reservoir. The comparisons between the results obtained in the structures of lithium-hydride are discussed in this work. © 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights.
Fil: Napan Maldonado, Rocio del Pilar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Electrotecnia. Grupo de Estudio de Materiales y Dispositivos Electrónicos; Argentina
Fil: Peltzer y Blanca, Eitel Leopoldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Electrotecnia. Grupo de Estudio de Materiales y Dispositivos Electrónicos; Argentina
description The application of hydrogen as a clean energy source is based on storage of hydrogen. In metal hydrides is possible, since many metals react readily with hydrogen forming a stable metal hydride. Thus, saline hydrides such as lithium hydride have appeared as new alternatives to this, because of their high reactivity and reversibility. The first principles calculations based on density functional theory (DFT) have been used to study the physical properties of several Li-H compounds. The crystal structure, electronic properties and internal optimization parameters are treated by the LAPW method implemented in the WIEN2k code. In the present study we show the comparison of three different phases of lithium hydride compounds, in six different crystal structures, with the purpose of comparing the formation energies in all cases, and determine which is the structure, with the best structural properties for applications as hydrogen reservoir. The comparisons between the results obtained in the structures of lithium-hydride are discussed in this work. © 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights.
publishDate 2012
dc.date.none.fl_str_mv 2012-04-21
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/11336/76020
Napan Maldonado, Rocio del Pilar; Peltzer y Blanca, Eitel Leopoldo; First-principles studies of lithium hydride series for hydrogen storage; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 37; 7; 21-4-2012; 5784-5789
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/76020
identifier_str_mv Napan Maldonado, Rocio del Pilar; Peltzer y Blanca, Eitel Leopoldo; First-principles studies of lithium hydride series for hydrogen storage; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 37; 7; 21-4-2012; 5784-5789
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/doi/10.1016/j.ijhydene.2011.12.117
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0360319911028400
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
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score 13.13397

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