On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons

Autores
Alexandre de Oliveira, José Carlos; López, Raúl Horacio; Toso, J. P.; Lucena, Sebastiao M. P; Cavalcante Jr., C. L.; Azevedo, D. C. S.; Zgrablich, Jorge Andres
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We model carbon-based microporous materials,such as activated carbons, taking into account surface defects in the form of geometrical rugosity in the inner surface of each graphitic slit pore. The used model is a simplified variation of the randomly etched graphite (REG) pore model (Seaton et al., 1997). When subcritical Ar or N2 is used as probe-gas to simulatethe adsorption process in slit pores assembled with ideally perfect graphene walls, the resulting pore size distribution (PSD) rather consistently shows a relatively low population of pores around 12?13 Å. This feature is supposed to be an artifact introduced by the perfect graphene sheets modeling assumptions. In this study, we particularly examine to which extent the gap of the PSD around 12?13 Å is linked to the perfect graphene sheet model and the effects of surface rugosity in the determination of the PSD. Adsorption isotherms of nitrogen at 77 K and local density distributions are studied simultaneously in the simulation. We found that, by mixing a complete series of heterogeneous pores with 25% of repulsive sites, a noticeable improvement in the fitting between the theoretical and the experimental isotherms was achieved and the PSD gap was eliminated. The mixed model with 25% of repulsive sites provided a more realistic estimate of the internal structure of microporous carbons.
Fil: Alexandre de Oliveira, José Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: López, Raúl Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Toso, J. P.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Lucena, Sebastiao M. P. Universidade Federal do Ceará; Brasil
Fil: Cavalcante Jr., C. L.. Universidade Federal do Ceará; Brasil
Fil: Azevedo, D. C. S.. Universidade Federal do Ceará; Brasil
Fil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Materia
Heterogeneity
Pore Size Distribution
Slit Geometry
Monte Carlo Simulation
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:11336/14102
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/14102
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbonsAlexandre de Oliveira, José CarlosLópez, Raúl HoracioToso, J. P.Lucena, Sebastiao M. PCavalcante Jr., C. L.Azevedo, D. C. S.Zgrablich, Jorge AndresHeterogeneityPore Size DistributionSlit GeometryMonte Carlo Simulationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We model carbon-based microporous materials,such as activated carbons, taking into account surface defects in the form of geometrical rugosity in the inner surface of each graphitic slit pore. The used model is a simplified variation of the randomly etched graphite (REG) pore model (Seaton et al., 1997). When subcritical Ar or N2 is used as probe-gas to simulatethe adsorption process in slit pores assembled with ideally perfect graphene walls, the resulting pore size distribution (PSD) rather consistently shows a relatively low population of pores around 12?13 Å. This feature is supposed to be an artifact introduced by the perfect graphene sheets modeling assumptions. In this study, we particularly examine to which extent the gap of the PSD around 12?13 Å is linked to the perfect graphene sheet model and the effects of surface rugosity in the determination of the PSD. Adsorption isotherms of nitrogen at 77 K and local density distributions are studied simultaneously in the simulation. We found that, by mixing a complete series of heterogeneous pores with 25% of repulsive sites, a noticeable improvement in the fitting between the theoretical and the experimental isotherms was achieved and the PSD gap was eliminated. The mixed model with 25% of repulsive sites provided a more realistic estimate of the internal structure of microporous carbons.Fil: Alexandre de Oliveira, José Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaFil: López, Raúl Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaFil: Toso, J. P.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaFil: Lucena, Sebastiao M. P. Universidade Federal do Ceará; BrasilFil: Cavalcante Jr., C. L.. Universidade Federal do Ceará; BrasilFil: Azevedo, D. C. S.. Universidade Federal do Ceará; BrasilFil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaSpringer2011-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/14102Alexandre de Oliveira, José Carlos; López, Raúl Horacio; Toso, J. P.; Lucena, Sebastiao M. P; Cavalcante Jr., C. L.; et al.; On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons; Springer; Adsorption; 17; 5; 2-2011; 845-8510929-5607enginfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s10450-011-9343-5info:eu-repo/semantics/altIdentifier/doi/10.1007/s10450-011-9343-5info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:11:10Zoai:ri.conicet.gov.ar:11336/14102instacron: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:34982025-09-10 13:11:10.415CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons
title On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons
spellingShingle On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons
Alexandre de Oliveira, José Carlos
Heterogeneity
Pore Size Distribution
Slit Geometry
Monte Carlo Simulation
title_short On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons
title_full On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons
title_fullStr On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons
title_full_unstemmed On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons
title_sort On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons
dc.creator.none.fl_str_mv Alexandre de Oliveira, José Carlos
López, Raúl Horacio
Toso, J. P.
Lucena, Sebastiao M. P
Cavalcante Jr., C. L.
Azevedo, D. C. S.
Zgrablich, Jorge Andres
author Alexandre de Oliveira, José Carlos
author_facet Alexandre de Oliveira, José Carlos
López, Raúl Horacio
Toso, J. P.
Lucena, Sebastiao M. P
Cavalcante Jr., C. L.
Azevedo, D. C. S.
Zgrablich, Jorge Andres
author_role author
author2 López, Raúl Horacio
Toso, J. P.
Lucena, Sebastiao M. P
Cavalcante Jr., C. L.
Azevedo, D. C. S.
Zgrablich, Jorge Andres
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Heterogeneity
Pore Size Distribution
Slit Geometry
Monte Carlo Simulation
topic Heterogeneity
Pore Size Distribution
Slit Geometry
Monte Carlo Simulation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We model carbon-based microporous materials,such as activated carbons, taking into account surface defects in the form of geometrical rugosity in the inner surface of each graphitic slit pore. The used model is a simplified variation of the randomly etched graphite (REG) pore model (Seaton et al., 1997). When subcritical Ar or N2 is used as probe-gas to simulatethe adsorption process in slit pores assembled with ideally perfect graphene walls, the resulting pore size distribution (PSD) rather consistently shows a relatively low population of pores around 12?13 Å. This feature is supposed to be an artifact introduced by the perfect graphene sheets modeling assumptions. In this study, we particularly examine to which extent the gap of the PSD around 12?13 Å is linked to the perfect graphene sheet model and the effects of surface rugosity in the determination of the PSD. Adsorption isotherms of nitrogen at 77 K and local density distributions are studied simultaneously in the simulation. We found that, by mixing a complete series of heterogeneous pores with 25% of repulsive sites, a noticeable improvement in the fitting between the theoretical and the experimental isotherms was achieved and the PSD gap was eliminated. The mixed model with 25% of repulsive sites provided a more realistic estimate of the internal structure of microporous carbons.
Fil: Alexandre de Oliveira, José Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: López, Raúl Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Toso, J. P.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Lucena, Sebastiao M. P. Universidade Federal do Ceará; Brasil
Fil: Cavalcante Jr., C. L.. Universidade Federal do Ceará; Brasil
Fil: Azevedo, D. C. S.. Universidade Federal do Ceará; Brasil
Fil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
description We model carbon-based microporous materials,such as activated carbons, taking into account surface defects in the form of geometrical rugosity in the inner surface of each graphitic slit pore. The used model is a simplified variation of the randomly etched graphite (REG) pore model (Seaton et al., 1997). When subcritical Ar or N2 is used as probe-gas to simulatethe adsorption process in slit pores assembled with ideally perfect graphene walls, the resulting pore size distribution (PSD) rather consistently shows a relatively low population of pores around 12?13 Å. This feature is supposed to be an artifact introduced by the perfect graphene sheets modeling assumptions. In this study, we particularly examine to which extent the gap of the PSD around 12?13 Å is linked to the perfect graphene sheet model and the effects of surface rugosity in the determination of the PSD. Adsorption isotherms of nitrogen at 77 K and local density distributions are studied simultaneously in the simulation. We found that, by mixing a complete series of heterogeneous pores with 25% of repulsive sites, a noticeable improvement in the fitting between the theoretical and the experimental isotherms was achieved and the PSD gap was eliminated. The mixed model with 25% of repulsive sites provided a more realistic estimate of the internal structure of microporous carbons.
publishDate 2011
dc.date.none.fl_str_mv 2011-02
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/11336/14102
Alexandre de Oliveira, José Carlos; López, Raúl Horacio; Toso, J. P.; Lucena, Sebastiao M. P; Cavalcante Jr., C. L.; et al.; On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons; Springer; Adsorption; 17; 5; 2-2011; 845-851
0929-5607
url http://hdl.handle.net/11336/14102
identifier_str_mv Alexandre de Oliveira, José Carlos; López, Raúl Horacio; Toso, J. P.; Lucena, Sebastiao M. P; Cavalcante Jr., C. L.; et al.; On the influence of heterogeneity of graphene sheets in the determination of the pore size distribution of activated carbons; Springer; Adsorption; 17; 5; 2-2011; 845-851
0929-5607
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s10450-011-9343-5
info:eu-repo/semantics/altIdentifier/doi/10.1007/s10450-011-9343-5
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
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
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 12.993085

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