A new model for the prediction of oxygen interference in hydrogen storage systems

Autores
Sigal, Agustín; Villarreal, Marcos Ariel; Rojas, Mariana Isabel; Leiva, Ezequiel Pedro M.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A new model is developed to analyze oxygen interference in hydrogen storage materials. It is based on the competitive adsorption isotherm between the two gases, with the parameters fitted from molecular dynamic simulations. The model is applied to a system consisting of graphene sheets separated by different distances. For a gas-phase mixture of hydrogen (99.9%) and oxygen (0.1%) in interaction with porous graphite of 6.5 Å (optimum size) it can be observed that after 50 cycles of charging/discharging the blocking of active sites of the material by oxygen is ∼10%, due to progressive pollution of the system by oxygen. The model presented here may easily be extended to other systems of interest, involving other blocking species or adsorbent materials.
Fil: Sigal, Agustín. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Villarreal, Marcos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Rojas, Mariana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
Hydrogen Storage
Absorbent Contamination
Molecular Dynamic Simulations
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:11336/31479
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A new model for the prediction of oxygen interference in hydrogen storage systemsSigal, AgustínVillarreal, Marcos ArielRojas, Mariana IsabelLeiva, Ezequiel Pedro M.Hydrogen StorageAbsorbent ContaminationMolecular Dynamic Simulationshttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2A new model is developed to analyze oxygen interference in hydrogen storage materials. It is based on the competitive adsorption isotherm between the two gases, with the parameters fitted from molecular dynamic simulations. The model is applied to a system consisting of graphene sheets separated by different distances. For a gas-phase mixture of hydrogen (99.9%) and oxygen (0.1%) in interaction with porous graphite of 6.5 Å (optimum size) it can be observed that after 50 cycles of charging/discharging the blocking of active sites of the material by oxygen is ∼10%, due to progressive pollution of the system by oxygen. The model presented here may easily be extended to other systems of interest, involving other blocking species or adsorbent materials.Fil: Sigal, Agustín. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Villarreal, Marcos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Rojas, Mariana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaPergamon-Elsevier Science Ltd.2014-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/31479Leiva, Ezequiel Pedro M.; Villarreal, Marcos Ariel; Rojas, Mariana Isabel; Sigal, Agustín; A new model for the prediction of oxygen interference in hydrogen storage systems; Pergamon-Elsevier Science Ltd.; International Journal of Hydrogen Energy; 39; 4-2014; 5899-59050360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2014.01.175info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0360319914002559info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:58:52Zoai:ri.conicet.gov.ar:11336/31479instacron: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 09:58:52.934CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A new model for the prediction of oxygen interference in hydrogen storage systems
title A new model for the prediction of oxygen interference in hydrogen storage systems
spellingShingle A new model for the prediction of oxygen interference in hydrogen storage systems
Sigal, Agustín
Hydrogen Storage
Absorbent Contamination
Molecular Dynamic Simulations
title_short A new model for the prediction of oxygen interference in hydrogen storage systems
title_full A new model for the prediction of oxygen interference in hydrogen storage systems
title_fullStr A new model for the prediction of oxygen interference in hydrogen storage systems
title_full_unstemmed A new model for the prediction of oxygen interference in hydrogen storage systems
title_sort A new model for the prediction of oxygen interference in hydrogen storage systems
dc.creator.none.fl_str_mv Sigal, Agustín
Villarreal, Marcos Ariel
Rojas, Mariana Isabel
Leiva, Ezequiel Pedro M.
author Sigal, Agustín
author_facet Sigal, Agustín
Villarreal, Marcos Ariel
Rojas, Mariana Isabel
Leiva, Ezequiel Pedro M.
author_role author
author2 Villarreal, Marcos Ariel
Rojas, Mariana Isabel
Leiva, Ezequiel Pedro M.
author2_role author
author
author
dc.subject.none.fl_str_mv Hydrogen Storage
Absorbent Contamination
Molecular Dynamic Simulations
topic Hydrogen Storage
Absorbent Contamination
Molecular Dynamic Simulations
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv A new model is developed to analyze oxygen interference in hydrogen storage materials. It is based on the competitive adsorption isotherm between the two gases, with the parameters fitted from molecular dynamic simulations. The model is applied to a system consisting of graphene sheets separated by different distances. For a gas-phase mixture of hydrogen (99.9%) and oxygen (0.1%) in interaction with porous graphite of 6.5 Å (optimum size) it can be observed that after 50 cycles of charging/discharging the blocking of active sites of the material by oxygen is ∼10%, due to progressive pollution of the system by oxygen. The model presented here may easily be extended to other systems of interest, involving other blocking species or adsorbent materials.
Fil: Sigal, Agustín. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Villarreal, Marcos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Rojas, Mariana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description A new model is developed to analyze oxygen interference in hydrogen storage materials. It is based on the competitive adsorption isotherm between the two gases, with the parameters fitted from molecular dynamic simulations. The model is applied to a system consisting of graphene sheets separated by different distances. For a gas-phase mixture of hydrogen (99.9%) and oxygen (0.1%) in interaction with porous graphite of 6.5 Å (optimum size) it can be observed that after 50 cycles of charging/discharging the blocking of active sites of the material by oxygen is ∼10%, due to progressive pollution of the system by oxygen. The model presented here may easily be extended to other systems of interest, involving other blocking species or adsorbent materials.
publishDate 2014
dc.date.none.fl_str_mv 2014-04
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/11336/31479
Leiva, Ezequiel Pedro M.; Villarreal, Marcos Ariel; Rojas, Mariana Isabel; Sigal, Agustín; A new model for the prediction of oxygen interference in hydrogen storage systems; Pergamon-Elsevier Science Ltd.; International Journal of Hydrogen Energy; 39; 4-2014; 5899-5905
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/31479
identifier_str_mv Leiva, Ezequiel Pedro M.; Villarreal, Marcos Ariel; Rojas, Mariana Isabel; Sigal, Agustín; A new model for the prediction of oxygen interference in hydrogen storage systems; Pergamon-Elsevier Science Ltd.; International Journal of Hydrogen Energy; 39; 4-2014; 5899-5905
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.2014.01.175
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0360319914002559
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
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 13.070432

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