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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/151335
Ver los metadatos del registro completo
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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) |
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application/pdf 16649-16657 |
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