First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide

Autores
Robledo, Carla Belén; Rojas, Mariana Isabel; Camara, Osvaldo Raul; Leiva, Ezequiel Pedro M.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
By means of Density Functional Theory (DFT) calculations we investigated the optimal pore size for reduced graphite oxide (GOH) to favor hydrogen storage and to prevent oxygen interference. The interlayer distance of GOH is found to increase with oxygen content, given by the number of hydroxyl groups. Four types of GOHs were considered, with O/C ratio within a 0.09–0.38 range. In the case of the highest O/C ratio considered, 0.38, a spontaneous redox-reaction between hydroxyl groups delivering a water molecule and an epoxy group was found. Thus, GOHs with high O/C ratio are not recommended for hydrogen storage. In these materials the absorption energy values of hydrogen is in the range of −0.2 and −0.5 eV/molecule, that is within the values expected to allow an efficient storage. The best GOH for hydrogen storage was found to be that with a 0.09 O/C ratio since it has the largest void space and adequate absorption energy, −0.52 eV/molecule. On the other hand, oxygen absorption energy is lower in absolute value than that of hydrogen, which favors absorption of the latter, thus creating adequate conditions for its storage without oxygen interference.
Fil: Robledo, Carla Belén. 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: Camara, Osvaldo Raul. 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
Reduced Graphite Oxide
Nanoporous Material
Density Functional Theory
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:11336/31379
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/31379
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxideRobledo, Carla BelénRojas, Mariana IsabelCamara, Osvaldo RaulLeiva, Ezequiel Pedro M.Hydrogen StorageReduced Graphite OxideNanoporous MaterialDensity Functional Theoryhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1By means of Density Functional Theory (DFT) calculations we investigated the optimal pore size for reduced graphite oxide (GOH) to favor hydrogen storage and to prevent oxygen interference. The interlayer distance of GOH is found to increase with oxygen content, given by the number of hydroxyl groups. Four types of GOHs were considered, with O/C ratio within a 0.09–0.38 range. In the case of the highest O/C ratio considered, 0.38, a spontaneous redox-reaction between hydroxyl groups delivering a water molecule and an epoxy group was found. Thus, GOHs with high O/C ratio are not recommended for hydrogen storage. In these materials the absorption energy values of hydrogen is in the range of −0.2 and −0.5 eV/molecule, that is within the values expected to allow an efficient storage. The best GOH for hydrogen storage was found to be that with a 0.09 O/C ratio since it has the largest void space and adequate absorption energy, −0.52 eV/molecule. On the other hand, oxygen absorption energy is lower in absolute value than that of hydrogen, which favors absorption of the latter, thus creating adequate conditions for its storage without oxygen interference.Fil: Robledo, Carla Belén. 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: Camara, Osvaldo Raul. 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.2014-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/31379Camara, Osvaldo Raul; Rojas, Mariana Isabel; Robledo, Carla Belén; Leiva, Ezequiel Pedro M.; First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide; Pergamon-Elsevier Science Ltd.; International Journal of Hydrogen Energy; 39; 9; 1-2014; 4396-44030360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2013.12.206info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S036031991400007Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:58:29Zoai:ri.conicet.gov.ar:11336/31379instacron: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 09:58:30.112CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
title First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
spellingShingle First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
Robledo, Carla Belén
Hydrogen Storage
Reduced Graphite Oxide
Nanoporous Material
Density Functional Theory
title_short First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
title_full First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
title_fullStr First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
title_full_unstemmed First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
title_sort First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
dc.creator.none.fl_str_mv Robledo, Carla Belén
Rojas, Mariana Isabel
Camara, Osvaldo Raul
Leiva, Ezequiel Pedro M.
author Robledo, Carla Belén
author_facet Robledo, Carla Belén
Rojas, Mariana Isabel
Camara, Osvaldo Raul
Leiva, Ezequiel Pedro M.
author_role author
author2 Rojas, Mariana Isabel
Camara, Osvaldo Raul
Leiva, Ezequiel Pedro M.
author2_role author
author
author
dc.subject.none.fl_str_mv Hydrogen Storage
Reduced Graphite Oxide
Nanoporous Material
Density Functional Theory
topic Hydrogen Storage
Reduced Graphite Oxide
Nanoporous Material
Density Functional Theory
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv By means of Density Functional Theory (DFT) calculations we investigated the optimal pore size for reduced graphite oxide (GOH) to favor hydrogen storage and to prevent oxygen interference. The interlayer distance of GOH is found to increase with oxygen content, given by the number of hydroxyl groups. Four types of GOHs were considered, with O/C ratio within a 0.09–0.38 range. In the case of the highest O/C ratio considered, 0.38, a spontaneous redox-reaction between hydroxyl groups delivering a water molecule and an epoxy group was found. Thus, GOHs with high O/C ratio are not recommended for hydrogen storage. In these materials the absorption energy values of hydrogen is in the range of −0.2 and −0.5 eV/molecule, that is within the values expected to allow an efficient storage. The best GOH for hydrogen storage was found to be that with a 0.09 O/C ratio since it has the largest void space and adequate absorption energy, −0.52 eV/molecule. On the other hand, oxygen absorption energy is lower in absolute value than that of hydrogen, which favors absorption of the latter, thus creating adequate conditions for its storage without oxygen interference.
Fil: Robledo, Carla Belén. 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: Camara, Osvaldo Raul. 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 By means of Density Functional Theory (DFT) calculations we investigated the optimal pore size for reduced graphite oxide (GOH) to favor hydrogen storage and to prevent oxygen interference. The interlayer distance of GOH is found to increase with oxygen content, given by the number of hydroxyl groups. Four types of GOHs were considered, with O/C ratio within a 0.09–0.38 range. In the case of the highest O/C ratio considered, 0.38, a spontaneous redox-reaction between hydroxyl groups delivering a water molecule and an epoxy group was found. Thus, GOHs with high O/C ratio are not recommended for hydrogen storage. In these materials the absorption energy values of hydrogen is in the range of −0.2 and −0.5 eV/molecule, that is within the values expected to allow an efficient storage. The best GOH for hydrogen storage was found to be that with a 0.09 O/C ratio since it has the largest void space and adequate absorption energy, −0.52 eV/molecule. On the other hand, oxygen absorption energy is lower in absolute value than that of hydrogen, which favors absorption of the latter, thus creating adequate conditions for its storage without oxygen interference.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
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/11336/31379
Camara, Osvaldo Raul; Rojas, Mariana Isabel; Robledo, Carla Belén; Leiva, Ezequiel Pedro M.; First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide; Pergamon-Elsevier Science Ltd.; International Journal of Hydrogen Energy; 39; 9; 1-2014; 4396-4403
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/31379
identifier_str_mv Camara, Osvaldo Raul; Rojas, Mariana Isabel; Robledo, Carla Belén; Leiva, Ezequiel Pedro M.; First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide; Pergamon-Elsevier Science Ltd.; International Journal of Hydrogen Energy; 39; 9; 1-2014; 4396-4403
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.2013.12.206
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S036031991400007X
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
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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