Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes

Autores
Albesa, Alberto Gustavo; Fertitta, Abel Edgardo; Vicente, Jose Luis
Año de publicación
2009
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 redicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.
Fil: Albesa, Alberto Gustavo. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Fertitta, Abel Edgardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Vicente, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
methane adsorption
nanotubes
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:11336/277844
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Comparative Study of Methane Adsorption on Single-Walled Carbon NanotubesAlbesa, Alberto GustavoFertitta, Abel EdgardoVicente, Jose Luismethane adsorptionnanotubessimulationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We 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 redicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.Fil: Albesa, Alberto Gustavo. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Fertitta, Abel Edgardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Vicente, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaAmerican Chemical Society2009-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/277844Albesa, Alberto Gustavo; Fertitta, Abel Edgardo; Vicente, Jose Luis; Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes; American Chemical Society; Langmuir; 26; 2; 11-2009; 786-7950743-7463CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/pdf/10.1021/la902192ainfo:eu-repo/semantics/altIdentifier/doi/10.1021/la902192ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T14:28:27Zoai:ri.conicet.gov.ar:11336/277844instacron: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:34982025-12-23 14:28:28.078CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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
methane adsorption
nanotubes
simulations
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, Jose Luis
author Albesa, Alberto Gustavo
author_facet Albesa, Alberto Gustavo
Fertitta, Abel Edgardo
Vicente, Jose Luis
author_role author
author2 Fertitta, Abel Edgardo
Vicente, Jose Luis
author2_role author
author
dc.subject.none.fl_str_mv methane adsorption
nanotubes
simulations
topic methane adsorption
nanotubes
simulations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
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 redicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.
Fil: Albesa, Alberto Gustavo. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Fertitta, Abel Edgardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Vicente, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
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 redicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.
publishDate 2009
dc.date.none.fl_str_mv 2009-11
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/11336/277844
Albesa, Alberto Gustavo; Fertitta, Abel Edgardo; Vicente, Jose Luis; Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes; American Chemical Society; Langmuir; 26; 2; 11-2009; 786-795
0743-7463
CONICET Digital
CONICET
url http://hdl.handle.net/11336/277844
identifier_str_mv Albesa, Alberto Gustavo; Fertitta, Abel Edgardo; Vicente, Jose Luis; Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes; American Chemical Society; Langmuir; 26; 2; 11-2009; 786-795
0743-7463
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/pdf/10.1021/la902192a
info:eu-repo/semantics/altIdentifier/doi/10.1021/la902192a
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 12.952241

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