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

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 correspo...

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Autores principales: Gallaba, Dinuka H., Albesa, Alberto Gustavo, Migone, Aldo D.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2016
Materias:
Física
Química
Adsorption
Chemical structure
Isotherms
Metal organic frameworks
Sorption
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/151335
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SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-151335
record_format dspace
spelling I19-R120-10915-1513352023-04-13T04:07:05Z http://sedici.unlp.edu.ar/handle/10915/151335 issn:1932-7447 issn:1932-7455 Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study Gallaba, Dinuka H. Albesa, Alberto Gustavo Migone, Aldo D. 2016-08 2023-04-12T14:08:08Z en Física Química Adsorption Chemical structure Isotherms Metal organic frameworks Sorption 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 Articulo Articulo http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) application/pdf 16649-16657
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Química
Adsorption
Chemical structure
Isotherms
Metal organic frameworks
Sorption
spellingShingle Física
Química
Adsorption
Chemical structure
Isotherms
Metal organic frameworks
Sorption
Gallaba, Dinuka H.
Albesa, Alberto Gustavo
Migone, Aldo D.
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
topic_facet Física
Química
Adsorption
Chemical structure
Isotherms
Metal organic frameworks
Sorption
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.
format Articulo
Articulo
author Gallaba, Dinuka H.
Albesa, Alberto Gustavo
Migone, Aldo D.
author_facet Gallaba, Dinuka H.
Albesa, Alberto Gustavo
Migone, Aldo D.
author_sort Gallaba, Dinuka H.
title Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study
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
publishDate 2016
url http://sedici.unlp.edu.ar/handle/10915/151335
work_keys_str_mv AT gallabadinukah evidenceofgateopeningonxenonadsorptiononzif8anadsorptionandcomputersimulationstudy
AT albesaalbertogustavo evidenceofgateopeningonxenonadsorptiononzif8anadsorptionandcomputersimulationstudy
AT migonealdod evidenceofgateopeningonxenonadsorptiononzif8anadsorptionandcomputersimulationstudy
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