Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study

Autores
Villarroel-Rocha, D.; Villarroel-Rocha, J.; Amaya-Roncancio, S.; García-Carvajal, C.; Barrera, D.; Arroyo-Gómez, J.; Torres-Ceron, D.; Restrepo-Parra, E.; Sapag, K.
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión aceptada
Descripción
This research focuses on developing MIL-53-type compounds with Fe obtained with ligands derived from PET waste, followed by the controlled addition of hydrofluoric acid (HF). Incorporating HF into the MOF structure induced substantial changes in the material textural properties, resulting in a significant change in CO2 adsorption. Furthermore, a distinctive structural alteration (breathing effect) was observed in the CO2 isotherms at different temperatures; these structural changes have not been observed by X-ray diffraction (XRD) because this characterization has been performed at room temperature, whereas the adsorption experiments were conducted at 260, 273, and 303 K and different pressures. Subsequently, DFT studies were performed to investigate the CO2-filling mechanisms and elucidate the material respiration effect. This approach offers promising opportunities for sustainable materials with improved gas adsorption properties.
Fil: Villarroel-Rocha, D. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
Fil: Villarroel-Rocha, J. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
Fil: Amaya-Roncancio, S. Universidad Nacional de Colombia Sede Manizales. PCM Computational Applications (UNAL); Colombia
Fil: García-Carvajal, C. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
Fil: Barrera, D. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
Fil: Arroyo-Gómez, J. Instituto Nacional de Tecnología Industrial. Dirección Operativa. Gerencia Operativa de Desarrollo Tecnológico e Innovación. Subgerencia Operativa de Energía y Movilidad. Departamento de Almacenamiento de la Energía (INTI-GODTeI-SOEyM); Argentina
Fil: Torres-Ceron, D. Universidad Nacional de Colombia Sede Manizales. Laboratorio de Física del Plasma (UNAL); Colombia
Fil: Restrepo-Parra, E. Universidad Nacional de Colombia Sede Manizales. PCM Computational Applications (UNAL); Colombia
Fil: Sapag, K. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
Fuente
ACS Omega 2024, 9, 21930-21938
Materia
Presión
Temperatura
Hierro
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/4.0/
Repositorio
Repositorio Institucional del Instituto Nacional de Tecnología Industrial (INTI)
Institución
Instituto Nacional de Tecnología Industrial
OAI Identificador
nuevadc:2024VillarroelRochaD_pdf
Acceder
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oai_identifier_str nuevadc:2024VillarroelRochaD_pdf
network_acronym_str RIINTI
repository_id_str
network_name_str Repositorio Institucional del Instituto Nacional de Tecnología Industrial (INTI)
spelling Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT StudyVillarroel-Rocha, D.Villarroel-Rocha, J.Amaya-Roncancio, S.García-Carvajal, C.Barrera, D.Arroyo-Gómez, J.Torres-Ceron, D.Restrepo-Parra, E.Sapag, K.PresiónTemperaturaHierroThis research focuses on developing MIL-53-type compounds with Fe obtained with ligands derived from PET waste, followed by the controlled addition of hydrofluoric acid (HF). Incorporating HF into the MOF structure induced substantial changes in the material textural properties, resulting in a significant change in CO2 adsorption. Furthermore, a distinctive structural alteration (breathing effect) was observed in the CO2 isotherms at different temperatures; these structural changes have not been observed by X-ray diffraction (XRD) because this characterization has been performed at room temperature, whereas the adsorption experiments were conducted at 260, 273, and 303 K and different pressures. Subsequently, DFT studies were performed to investigate the CO2-filling mechanisms and elucidate the material respiration effect. This approach offers promising opportunities for sustainable materials with improved gas adsorption properties.Fil: Villarroel-Rocha, D. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); ArgentinaFil: Villarroel-Rocha, J. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); ArgentinaFil: Amaya-Roncancio, S. Universidad Nacional de Colombia Sede Manizales. PCM Computational Applications (UNAL); ColombiaFil: García-Carvajal, C. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); ArgentinaFil: Barrera, D. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); ArgentinaFil: Arroyo-Gómez, J. Instituto Nacional de Tecnología Industrial. Dirección Operativa. Gerencia Operativa de Desarrollo Tecnológico e Innovación. Subgerencia Operativa de Energía y Movilidad. Departamento de Almacenamiento de la Energía (INTI-GODTeI-SOEyM); ArgentinaFil: Torres-Ceron, D. Universidad Nacional de Colombia Sede Manizales. Laboratorio de Física del Plasma (UNAL); ColombiaFil: Restrepo-Parra, E. Universidad Nacional de Colombia Sede Manizales. PCM Computational Applications (UNAL); ColombiaFil: Sapag, K. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); ArgentinaACS Omega2024info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf2024VillarroelRochaD.pdfhttps://app.inti.gob.ar/greenstone3/sites/localsite/collect/nuevadc/index/assoc/2024Vill/arroelRo.dir/doc.pdfACS Omega 2024, 9, 21930-21938reponame:Repositorio Institucional del Instituto Nacional de Tecnología Industrial (INTI)instname:Instituto Nacional de Tecnología Industrialenginfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/4.0/openAccess2025-09-29T15:01:59Znuevadc:2024VillarroelRochaD_pdfinstacron:INTIInstitucionalhttps://app.inti.gob.ar/greenstone3/biblioOrganismo científico-tecnológicohttps://argentina.gob.ar/intihttps://app.inti.gob.ar/greenstone3/oaiserver?verb=Identifypfalcato@inti.gob.arArgentinaopendoar:2025-09-29 15:02:00.542Repositorio Institucional del Instituto Nacional de Tecnología Industrial (INTI) - Instituto Nacional de Tecnología Industrialfalse
dc.title.none.fl_str_mv Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study
title Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study
spellingShingle Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study
Villarroel-Rocha, D.
Presión
Temperatura
Hierro
title_short Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study
title_full Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study
title_fullStr Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study
title_full_unstemmed Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study
title_sort Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study
dc.creator.none.fl_str_mv Villarroel-Rocha, D.
Villarroel-Rocha, J.
Amaya-Roncancio, S.
García-Carvajal, C.
Barrera, D.
Arroyo-Gómez, J.
Torres-Ceron, D.
Restrepo-Parra, E.
Sapag, K.
author Villarroel-Rocha, D.
author_facet Villarroel-Rocha, D.
Villarroel-Rocha, J.
Amaya-Roncancio, S.
García-Carvajal, C.
Barrera, D.
Arroyo-Gómez, J.
Torres-Ceron, D.
Restrepo-Parra, E.
Sapag, K.
author_role author
author2 Villarroel-Rocha, J.
Amaya-Roncancio, S.
García-Carvajal, C.
Barrera, D.
Arroyo-Gómez, J.
Torres-Ceron, D.
Restrepo-Parra, E.
Sapag, K.
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Presión
Temperatura
Hierro
topic Presión
Temperatura
Hierro
dc.description.none.fl_txt_mv This research focuses on developing MIL-53-type compounds with Fe obtained with ligands derived from PET waste, followed by the controlled addition of hydrofluoric acid (HF). Incorporating HF into the MOF structure induced substantial changes in the material textural properties, resulting in a significant change in CO2 adsorption. Furthermore, a distinctive structural alteration (breathing effect) was observed in the CO2 isotherms at different temperatures; these structural changes have not been observed by X-ray diffraction (XRD) because this characterization has been performed at room temperature, whereas the adsorption experiments were conducted at 260, 273, and 303 K and different pressures. Subsequently, DFT studies were performed to investigate the CO2-filling mechanisms and elucidate the material respiration effect. This approach offers promising opportunities for sustainable materials with improved gas adsorption properties.
Fil: Villarroel-Rocha, D. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
Fil: Villarroel-Rocha, J. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
Fil: Amaya-Roncancio, S. Universidad Nacional de Colombia Sede Manizales. PCM Computational Applications (UNAL); Colombia
Fil: García-Carvajal, C. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
Fil: Barrera, D. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
Fil: Arroyo-Gómez, J. Instituto Nacional de Tecnología Industrial. Dirección Operativa. Gerencia Operativa de Desarrollo Tecnológico e Innovación. Subgerencia Operativa de Energía y Movilidad. Departamento de Almacenamiento de la Energía (INTI-GODTeI-SOEyM); Argentina
Fil: Torres-Ceron, D. Universidad Nacional de Colombia Sede Manizales. Laboratorio de Física del Plasma (UNAL); Colombia
Fil: Restrepo-Parra, E. Universidad Nacional de Colombia Sede Manizales. PCM Computational Applications (UNAL); Colombia
Fil: Sapag, K. Universidad Nacional de San Luis. Instituto de Física Aplicada. Laboratorio de Sólidos Porosos (UNSL-INFAP-LabSop); Argentina
description This research focuses on developing MIL-53-type compounds with Fe obtained with ligands derived from PET waste, followed by the controlled addition of hydrofluoric acid (HF). Incorporating HF into the MOF structure induced substantial changes in the material textural properties, resulting in a significant change in CO2 adsorption. Furthermore, a distinctive structural alteration (breathing effect) was observed in the CO2 isotherms at different temperatures; these structural changes have not been observed by X-ray diffraction (XRD) because this characterization has been performed at room temperature, whereas the adsorption experiments were conducted at 260, 273, and 303 K and different pressures. Subsequently, DFT studies were performed to investigate the CO2-filling mechanisms and elucidate the material respiration effect. This approach offers promising opportunities for sustainable materials with improved gas adsorption properties.
publishDate 2024
dc.date.none.fl_str_mv 2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv 2024VillarroelRochaD.pdf
https://app.inti.gob.ar/greenstone3/sites/localsite/collect/nuevadc/index/assoc/2024Vill/arroelRo.dir/doc.pdf
identifier_str_mv 2024VillarroelRochaD.pdf
url https://app.inti.gob.ar/greenstone3/sites/localsite/collect/nuevadc/index/assoc/2024Vill/arroelRo.dir/doc.pdf
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/4.0/
openAccess
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/4.0/
openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv ACS Omega
publisher.none.fl_str_mv ACS Omega
dc.source.none.fl_str_mv ACS Omega 2024, 9, 21930-21938
reponame:Repositorio Institucional del Instituto Nacional de Tecnología Industrial (INTI)
instname:Instituto Nacional de Tecnología Industrial
reponame_str Repositorio Institucional del Instituto Nacional de Tecnología Industrial (INTI)
collection Repositorio Institucional del Instituto Nacional de Tecnología Industrial (INTI)
instname_str Instituto Nacional de Tecnología Industrial
repository.name.fl_str_mv Repositorio Institucional del Instituto Nacional de Tecnología Industrial (INTI) - Instituto Nacional de Tecnología Industrial
repository.mail.fl_str_mv pfalcato@inti.gob.ar
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score 12.559606

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