Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes

Autores
Albesa, Alberto Gustavo; Fertitta, Abel Edgardo; Vicente, José Luis
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present the combined results of ab initio and molecular mechanical calculations, computer simulations, and adsorption isotherms investigations of CH₄ adsorbed on HiPco single-walled carbon nanotubes. Isotherms and adsorption energies obtained in our model and simulations are in good agreement with ours and others experimental results. The theoretical analysis conducted for various homogeneous bundles of close-ended and open-ended tubes confirm not only the adsorption in at least two different stages but also the role played by each of the different adsorption sites on the nanotube bundles. The study of different site and nanotube sizes allows us to establish the presence of open tubes in the as-produced HiPco bundles, without regarding the role that adsorption in large interstitial channels may play. Our results also show that predicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Adsorption
Binding energy
Carbon
Carbon nanotubes
Nanotubes
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/151306
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/151306
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Comparative Study of Methane Adsorption on Single-Walled Carbon NanotubesAlbesa, Alberto GustavoFertitta, Abel EdgardoVicente, José LuisCiencias ExactasQuímicaAdsorptionBinding energyCarbonCarbon nanotubesNanotubesWe present the combined results of ab initio and molecular mechanical calculations, computer simulations, and adsorption isotherms investigations of CH₄ adsorbed on HiPco single-walled carbon nanotubes. Isotherms and adsorption energies obtained in our model and simulations are in good agreement with ours and others experimental results. The theoretical analysis conducted for various homogeneous bundles of close-ended and open-ended tubes confirm not only the adsorption in at least two different stages but also the role played by each of the different adsorption sites on the nanotube bundles. The study of different site and nanotube sizes allows us to establish the presence of open tubes in the as-produced HiPco bundles, without regarding the role that adsorption in large interstitial channels may play. Our results also show that predicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2010-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf786-795http://sedici.unlp.edu.ar/handle/10915/151306enginfo:eu-repo/semantics/altIdentifier/issn/0743-7463info:eu-repo/semantics/altIdentifier/issn/1520-5827info:eu-repo/semantics/altIdentifier/doi/10.1021/la902192ainfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-03T11:11:00Zoai:sedici.unlp.edu.ar:10915/151306Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 11:11:00.735SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
spellingShingle Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
Albesa, Alberto Gustavo
Ciencias Exactas
Química
Adsorption
Binding energy
Carbon
Carbon nanotubes
Nanotubes
title_short Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title_full Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title_fullStr Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title_full_unstemmed Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title_sort Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
dc.creator.none.fl_str_mv Albesa, Alberto Gustavo
Fertitta, Abel Edgardo
Vicente, José Luis
author Albesa, Alberto Gustavo
author_facet Albesa, Alberto Gustavo
Fertitta, Abel Edgardo
Vicente, José Luis
author_role author
author2 Fertitta, Abel Edgardo
Vicente, José Luis
author2_role author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Adsorption
Binding energy
Carbon
Carbon nanotubes
Nanotubes
topic Ciencias Exactas
Química
Adsorption
Binding energy
Carbon
Carbon nanotubes
Nanotubes
dc.description.none.fl_txt_mv We present the combined results of ab initio and molecular mechanical calculations, computer simulations, and adsorption isotherms investigations of CH₄ adsorbed on HiPco single-walled carbon nanotubes. Isotherms and adsorption energies obtained in our model and simulations are in good agreement with ours and others experimental results. The theoretical analysis conducted for various homogeneous bundles of close-ended and open-ended tubes confirm not only the adsorption in at least two different stages but also the role played by each of the different adsorption sites on the nanotube bundles. The study of different site and nanotube sizes allows us to establish the presence of open tubes in the as-produced HiPco bundles, without regarding the role that adsorption in large interstitial channels may play. Our results also show that predicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description We present the combined results of ab initio and molecular mechanical calculations, computer simulations, and adsorption isotherms investigations of CH₄ adsorbed on HiPco single-walled carbon nanotubes. Isotherms and adsorption energies obtained in our model and simulations are in good agreement with ours and others experimental results. The theoretical analysis conducted for various homogeneous bundles of close-ended and open-ended tubes confirm not only the adsorption in at least two different stages but also the role played by each of the different adsorption sites on the nanotube bundles. The study of different site and nanotube sizes allows us to establish the presence of open tubes in the as-produced HiPco bundles, without regarding the role that adsorption in large interstitial channels may play. Our results also show that predicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.
publishDate 2010
dc.date.none.fl_str_mv 2010-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/151306
url http://sedici.unlp.edu.ar/handle/10915/151306
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0743-7463
info:eu-repo/semantics/altIdentifier/issn/1520-5827
info:eu-repo/semantics/altIdentifier/doi/10.1021/la902192a
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
786-795
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.13397

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