Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study

Autores
Gallaba, Dinuka H.; Albesa, Alberto Gustavo; Migone, Aldo D.
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We report on experimental (thermodynamics and kinetics) and computer simulation results for Xe sorption in ZIF-8. At temperatures below ∼145 K, there are two substeps present in adsorption isotherms (before saturation is reached). The substep that occurs at higher loadings was identified as corresponding to ZIF-8’s gate-opening transition. Above 145 K, this higher-loading substep is no longer resolvable. We determined the isosteric heat of adsorption for this system and obtained a value of 244 meV for sorption on the more strongly binding sites in the ZIF-8. We found that there is a peak in the isosteric heat of adsorption, as a function of sorbent loading, associated with the gate-opening transition. We estimated the heat of transition for gate-opening to have an upper bound of ∼30 meV. Our results for the isotherms and the isosteric heats are compared with those from our Monte Carlo computer simulations, obtained using both the structure of ZIF-8 before and after the gate-opening transition and a new set of mixed Lennard-Jones parameters. We conducted measurements for the sorption kinetics for this system. We found that, while the sorption occurs faster as the loading increases before the gate-opening transition, the equilibration times increase with loading in the gate-opening region, resulting in an unusual nonmonotonic behavior for the variation of this quantity as a function of sorbent loading.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Física
Química
Adsorption
Chemical structure
Isotherms
Metal organic frameworks
Sorption
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:10915/151335

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oai_identifier_str oai:sedici.unlp.edu.ar:10915/151335
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation StudyGallaba, Dinuka H.Albesa, Alberto GustavoMigone, Aldo D.FísicaQuímicaAdsorptionChemical structureIsothermsMetal organic frameworksSorptionWe report on experimental (thermodynamics and kinetics) and computer simulation results for Xe sorption in ZIF-8. At temperatures below ∼145 K, there are two substeps present in adsorption isotherms (before saturation is reached). The substep that occurs at higher loadings was identified as corresponding to ZIF-8’s gate-opening transition. Above 145 K, this higher-loading substep is no longer resolvable. We determined the isosteric heat of adsorption for this system and obtained a value of 244 meV for sorption on the more strongly binding sites in the ZIF-8. We found that there is a peak in the isosteric heat of adsorption, as a function of sorbent loading, associated with the gate-opening transition. We estimated the heat of transition for gate-opening to have an upper bound of ∼30 meV. Our results for the isotherms and the isosteric heats are compared with those from our Monte Carlo computer simulations, obtained using both the structure of ZIF-8 before and after the gate-opening transition and a new set of mixed Lennard-Jones parameters. We conducted measurements for the sorption kinetics for this system. We found that, while the sorption occurs faster as the loading increases before the gate-opening transition, the equilibration times increase with loading in the gate-opening region, resulting in an unusual nonmonotonic behavior for the variation of this quantity as a function of sorbent loading.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2016-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf16649-16657http://sedici.unlp.edu.ar/handle/10915/151335enginfo:eu-repo/semantics/altIdentifier/issn/1932-7447info:eu-repo/semantics/altIdentifier/issn/1932-7455info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.6b03481info: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:UNLP2025-09-29T11:38:57Zoai:sedici.unlp.edu.ar:10915/151335Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:38:57.886SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
title Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
spellingShingle Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
Gallaba, Dinuka H.
Física
Química
Adsorption
Chemical structure
Isotherms
Metal organic frameworks
Sorption
title_short Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
title_full Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
title_fullStr Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
title_full_unstemmed Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
title_sort Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
dc.creator.none.fl_str_mv Gallaba, Dinuka H.
Albesa, Alberto Gustavo
Migone, Aldo D.
author Gallaba, Dinuka H.
author_facet Gallaba, Dinuka H.
Albesa, Alberto Gustavo
Migone, Aldo D.
author_role author
author2 Albesa, Alberto Gustavo
Migone, Aldo D.
author2_role author
author
dc.subject.none.fl_str_mv Física
Química
Adsorption
Chemical structure
Isotherms
Metal organic frameworks
Sorption
topic Física
Química
Adsorption
Chemical structure
Isotherms
Metal organic frameworks
Sorption
dc.description.none.fl_txt_mv We report on experimental (thermodynamics and kinetics) and computer simulation results for Xe sorption in ZIF-8. At temperatures below ∼145 K, there are two substeps present in adsorption isotherms (before saturation is reached). The substep that occurs at higher loadings was identified as corresponding to ZIF-8’s gate-opening transition. Above 145 K, this higher-loading substep is no longer resolvable. We determined the isosteric heat of adsorption for this system and obtained a value of 244 meV for sorption on the more strongly binding sites in the ZIF-8. We found that there is a peak in the isosteric heat of adsorption, as a function of sorbent loading, associated with the gate-opening transition. We estimated the heat of transition for gate-opening to have an upper bound of ∼30 meV. Our results for the isotherms and the isosteric heats are compared with those from our Monte Carlo computer simulations, obtained using both the structure of ZIF-8 before and after the gate-opening transition and a new set of mixed Lennard-Jones parameters. We conducted measurements for the sorption kinetics for this system. We found that, while the sorption occurs faster as the loading increases before the gate-opening transition, the equilibration times increase with loading in the gate-opening region, resulting in an unusual nonmonotonic behavior for the variation of this quantity as a function of sorbent loading.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description We report on experimental (thermodynamics and kinetics) and computer simulation results for Xe sorption in ZIF-8. At temperatures below ∼145 K, there are two substeps present in adsorption isotherms (before saturation is reached). The substep that occurs at higher loadings was identified as corresponding to ZIF-8’s gate-opening transition. Above 145 K, this higher-loading substep is no longer resolvable. We determined the isosteric heat of adsorption for this system and obtained a value of 244 meV for sorption on the more strongly binding sites in the ZIF-8. We found that there is a peak in the isosteric heat of adsorption, as a function of sorbent loading, associated with the gate-opening transition. We estimated the heat of transition for gate-opening to have an upper bound of ∼30 meV. Our results for the isotherms and the isosteric heats are compared with those from our Monte Carlo computer simulations, obtained using both the structure of ZIF-8 before and after the gate-opening transition and a new set of mixed Lennard-Jones parameters. We conducted measurements for the sorption kinetics for this system. We found that, while the sorption occurs faster as the loading increases before the gate-opening transition, the equilibration times increase with loading in the gate-opening region, resulting in an unusual nonmonotonic behavior for the variation of this quantity as a function of sorbent loading.
publishDate 2016
dc.date.none.fl_str_mv 2016-08
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/10915/151335
url http://sedici.unlp.edu.ar/handle/10915/151335
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1932-7447
info:eu-repo/semantics/altIdentifier/issn/1932-7455
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.6b03481
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
16649-16657
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
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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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