Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption

We have investigated MOR, MFI, and FAU zeolites to acquire a better understanding of the aluminum T-position effect on the heat of adsorption of ammonia and water at a microscopic level. We performed Monte Carlo simulations using RASPA code to obtain the heats of adsorption of water and ammonia in z...

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Detalles Bibliográficos
Autores: Zhakisheva, Botagoz, Gutiérrez Sevillano, Juan José, Calero, Sofía
Tipo de recurso: artículo
Fecha de publicación:2023
País:España
Institución:Universidad Pablo de Olavide (UPO)
Repositorio:RIO. Repositorio Institucional Olavide
Idioma:inglés
OAI Identifier:oai:rio.upo.es:10433/25818
Acceso en línea:https://hdl.handle.net/10433/25818
Access Level:acceso abierto
Palabra clave:Simulación Molecular
Monte Carlo
Zeolitas
Ammonia
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spelling Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorptionZhakisheva, BotagozGutiérrez Sevillano, Juan JoséCalero, SofíaSimulación MolecularMonte CarloZeolitasAmmoniaWe have investigated MOR, MFI, and FAU zeolites to acquire a better understanding of the aluminum T-position effect on the heat of adsorption of ammonia and water at a microscopic level. We performed Monte Carlo simulations using RASPA code to obtain the heats of adsorption of water and ammonia in zeolites with one Al-substitution. We show that the values of heats of adsorption of water and ammonia on MOR do not vary much for the T1, T2, and T4 positions being around 41 kJ/mol and 31 kJ/mol respectively. However, the T3 position shows a noticeable variation for both molecules. When aluminum is in the T3 position ammonia with zeolite have the strongest interaction, inversely water and zeolite have the weakest interaction compared to the other T-sites. MFI-type zeolite is also sensitive in terms of Al-position, and more significantly in the case of ammonia adsorption. In MFI all favorable/unfavorable for water T-sites of MFI were also favorable/unfavorable for ammonia respectively. The heats of adsorption of ammonia and water as a function of the position of aluminum substitution in FAU (super-cage, sodalite cage, or hexagonal prism) have almost constant values with 40.5 kJ/mol for water and 28.3 kJ/mol for ammonia. Thus, FAU zeolite has been shown to be insensitive with regard to T-positions which are crystallographically identical in a highly symmetric spherical cage topology.Elsevier20262026-01-2620232023-01-0120232023-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/10433/25818reponame:RIO. Repositorio Institucional Olavideinstname:Universidad Pablo de Olavide (UPO)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:rio.upo.es:10433/258182026-06-13T12:46:27Z
dc.title.none.fl_str_mv Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
title Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
spellingShingle Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
Zhakisheva, Botagoz
Simulación Molecular
Monte Carlo
Zeolitas
Ammonia
title_short Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
title_full Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
title_fullStr Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
title_full_unstemmed Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
title_sort Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
dc.creator.none.fl_str_mv Zhakisheva, Botagoz
Gutiérrez Sevillano, Juan José
Calero, Sofía
author Zhakisheva, Botagoz
author_facet Zhakisheva, Botagoz
Gutiérrez Sevillano, Juan José
Calero, Sofía
author_role author
author2 Gutiérrez Sevillano, Juan José
Calero, Sofía
author2_role author
author
dc.contributor.none.fl_str_mv
dc.subject.none.fl_str_mv Simulación Molecular
Monte Carlo
Zeolitas
Ammonia
topic Simulación Molecular
Monte Carlo
Zeolitas
Ammonia
description We have investigated MOR, MFI, and FAU zeolites to acquire a better understanding of the aluminum T-position effect on the heat of adsorption of ammonia and water at a microscopic level. We performed Monte Carlo simulations using RASPA code to obtain the heats of adsorption of water and ammonia in zeolites with one Al-substitution. We show that the values of heats of adsorption of water and ammonia on MOR do not vary much for the T1, T2, and T4 positions being around 41 kJ/mol and 31 kJ/mol respectively. However, the T3 position shows a noticeable variation for both molecules. When aluminum is in the T3 position ammonia with zeolite have the strongest interaction, inversely water and zeolite have the weakest interaction compared to the other T-sites. MFI-type zeolite is also sensitive in terms of Al-position, and more significantly in the case of ammonia adsorption. In MFI all favorable/unfavorable for water T-sites of MFI were also favorable/unfavorable for ammonia respectively. The heats of adsorption of ammonia and water as a function of the position of aluminum substitution in FAU (super-cage, sodalite cage, or hexagonal prism) have almost constant values with 40.5 kJ/mol for water and 28.3 kJ/mol for ammonia. Thus, FAU zeolite has been shown to be insensitive with regard to T-positions which are crystallographically identical in a highly symmetric spherical cage topology.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-01-01
2023
2023-01-01
2026
2026-01-26
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/10433/25818
url https://hdl.handle.net/10433/25818
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:RIO. Repositorio Institucional Olavide
instname:Universidad Pablo de Olavide (UPO)
instname_str Universidad Pablo de Olavide (UPO)
reponame_str RIO. Repositorio Institucional Olavide
collection RIO. Repositorio Institucional Olavide
repository.name.fl_str_mv
repository.mail.fl_str_mv
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