Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism

We successfully synthesised ZIF-8 using the solvothermal method at room temperature to study CO2 adsorption storage at 273 and 298 K up to 35 bar. Characterisation methods such as BET, SEM-EDS, XRD, and TGA were used to measure the physical and composition properties of ZIF-8. Grand canonical Monte...

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Autores: Serafin, Jarosław, Klomkliang, N, Threerattanakulpron, N, Wongsombat, W, Phadungbut, P, Chaemchuen, S, Supasitmongkol, S., Herrera Diaz, L.F
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Recursos:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:dnet:recercat____::678a1d1885b39c8541ba27c7d42fdb9f
Acesso em linha:https://hdl.handle.net/2445/229559
Access Level:acceso abierto
Palavra-chave:Captura i emmagatzematge de diòxid de carboni
Carbon sequestration
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spelling Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanismSerafin, JarosławKlomkliang, NThreerattanakulpron, NWongsombat, WPhadungbut, PChaemchuen, SSupasitmongkol, S.Herrera Diaz, L.FCaptura i emmagatzematge de diòxid de carboniCarbon sequestrationWe successfully synthesised ZIF-8 using the solvothermal method at room temperature to study CO2 adsorption storage at 273 and 298 K up to 35 bar. Characterisation methods such as BET, SEM-EDS, XRD, and TGA were used to measure the physical and composition properties of ZIF-8. Grand canonical Monte Carlo (GCMC) simulation was conducted to compare with experimental data and get inside of the CO2 adsorption mechanism by calculating the isosteric heat and its fluid–fluid and solid–fluid contributions. The second was also split into fluid–solid atom contributions to understand in detail the interaction between CO2 and ZIF-8. The analyses revealed that there are three main stages during the CO2 adsorption gas–solid atom contributions, developing, pore-filling and densification. During the developing and pore-filling stages the largest fluid–solid atom contribution to the isosteric heat is CO2-C2 interactions, indicating that the CO2 is adsorbed close to the hexagonal windows of the ZIF-8 structure, while during the densification stage the largest contribution is CO2-N interactions. Where C2 and N refers to C-atom and N-atom, respectively in NCH group of the solid framework. This is because CO2 changes its orientation to be able to accommodate more molecules in the pore cavity. This work provides a better understanding of the adsorption mechanism of CO2 on ZIF-8 and shows how molecular simulation can be used to improve the understanding gas adsorption storage on metal–organic frameworks.Elsevier2026202620252026info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion11 p.application/pdfhttps://hdl.handle.net/2445/229559https://hdl.handle.net/2445/229559reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1016/j.jiec.2024.11.004Journal of Industrial and Engineering Chemistry, 2025, vol. 145, num.2025, p. 831-841https://doi.org/10.1016/j.jiec.2024.11.004cc-by (c) Klomkliang, N. et al., 2025http://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:dnet:recercat____::678a1d1885b39c8541ba27c7d42fdb9f2026-05-29T05:05:01Z
dc.title.none.fl_str_mv Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism
title Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism
spellingShingle Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism
Serafin, Jarosław
Captura i emmagatzematge de diòxid de carboni
Carbon sequestration
title_short Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism
title_full Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism
title_fullStr Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism
title_full_unstemmed Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism
title_sort Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism
dc.creator.none.fl_str_mv Serafin, Jarosław
Klomkliang, N
Threerattanakulpron, N
Wongsombat, W
Phadungbut, P
Chaemchuen, S
Supasitmongkol, S.
Herrera Diaz, L.F
author Serafin, Jarosław
author_facet Serafin, Jarosław
Klomkliang, N
Threerattanakulpron, N
Wongsombat, W
Phadungbut, P
Chaemchuen, S
Supasitmongkol, S.
Herrera Diaz, L.F
author_role author
author2 Klomkliang, N
Threerattanakulpron, N
Wongsombat, W
Phadungbut, P
Chaemchuen, S
Supasitmongkol, S.
Herrera Diaz, L.F
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Captura i emmagatzematge de diòxid de carboni
Carbon sequestration
topic Captura i emmagatzematge de diòxid de carboni
Carbon sequestration
description We successfully synthesised ZIF-8 using the solvothermal method at room temperature to study CO2 adsorption storage at 273 and 298 K up to 35 bar. Characterisation methods such as BET, SEM-EDS, XRD, and TGA were used to measure the physical and composition properties of ZIF-8. Grand canonical Monte Carlo (GCMC) simulation was conducted to compare with experimental data and get inside of the CO2 adsorption mechanism by calculating the isosteric heat and its fluid–fluid and solid–fluid contributions. The second was also split into fluid–solid atom contributions to understand in detail the interaction between CO2 and ZIF-8. The analyses revealed that there are three main stages during the CO2 adsorption gas–solid atom contributions, developing, pore-filling and densification. During the developing and pore-filling stages the largest fluid–solid atom contribution to the isosteric heat is CO2-C2 interactions, indicating that the CO2 is adsorbed close to the hexagonal windows of the ZIF-8 structure, while during the densification stage the largest contribution is CO2-N interactions. Where C2 and N refers to C-atom and N-atom, respectively in NCH group of the solid framework. This is because CO2 changes its orientation to be able to accommodate more molecules in the pore cavity. This work provides a better understanding of the adsorption mechanism of CO2 on ZIF-8 and shows how molecular simulation can be used to improve the understanding gas adsorption storage on metal–organic frameworks.
publishDate 2025
dc.date.none.fl_str_mv 2025
2026
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/229559
https://hdl.handle.net/2445/229559
url https://hdl.handle.net/2445/229559
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1016/j.jiec.2024.11.004
Journal of Industrial and Engineering Chemistry, 2025, vol. 145, num.2025, p. 831-841
https://doi.org/10.1016/j.jiec.2024.11.004
dc.rights.none.fl_str_mv cc-by (c) Klomkliang, N. et al., 2025
http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) Klomkliang, N. et al., 2025
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 11 p.
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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