Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO 2 Host: A Comprehensive Experimental and DFT Study
- Autores
- Villarroel Rocha, Dimar; Villarroel Rocha, Jhonny; Amaya Roncancio, Sebastian; García Carvajal, Angie Celene; Barrera Diaz, Deicy Amparo; Arroyo Gomez, Jose Joaquin; Torres Ceron, Darwin Augusto; Restrepo Parra, Elisabeth; Sapag, Manuel Karim
- Año de publicación
- 2024
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- 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, Dimar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Villarroel Rocha, Jhonny. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: García Carvajal, Angie Celene. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Barrera Diaz, Deicy Amparo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Arroyo Gomez, Jose Joaquin. Instituto Nacional de Tecnología Industrial; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Torres Ceron, Darwin Augusto. Universidad Nacional de Colombia; Colombia
Fil: Restrepo Parra, Elisabeth. Universidad Nacional de Colombia; Colombia
Fil: Sapag, Manuel Karim. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina - Materia
-
IRON-BASED MIL-53
CO2 ADSORPTION
FLEXIBLE BEHAVIOR
DFT - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/238150
Ver los metadatos del registro completo
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spelling |
Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO 2 Host: A Comprehensive Experimental and DFT StudyVillarroel Rocha, DimarVillarroel Rocha, JhonnyAmaya Roncancio, SebastianGarcía Carvajal, Angie CeleneBarrera Diaz, Deicy AmparoArroyo Gomez, Jose JoaquinTorres Ceron, Darwin AugustoRestrepo Parra, ElisabethSapag, Manuel KarimIRON-BASED MIL-53CO2 ADSORPTIONFLEXIBLE BEHAVIORDFThttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1https://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2This 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, Dimar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Villarroel Rocha, Jhonny. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: García Carvajal, Angie Celene. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Barrera Diaz, Deicy Amparo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Arroyo Gomez, Jose Joaquin. Instituto Nacional de Tecnología Industrial; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Torres Ceron, Darwin Augusto. Universidad Nacional de Colombia; ColombiaFil: Restrepo Parra, Elisabeth. Universidad Nacional de Colombia; ColombiaFil: Sapag, Manuel Karim. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaAmerican Chemical Society2024-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/238150Villarroel Rocha, Dimar; Villarroel Rocha, Jhonny; Amaya Roncancio, Sebastian; García Carvajal, Angie Celene; Barrera Diaz, Deicy Amparo; et al.; Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO 2 Host: A Comprehensive Experimental and DFT Study; American Chemical Society; ACS Omega; 9; 20; 5-2024; 21930-219382470-1343CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acsomega.3c09842info:eu-repo/semantics/altIdentifier/doi/10.1021/acsomega.3c09842info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:53:00Zoai:ri.conicet.gov.ar:11336/238150instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:53:00.857CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO 2 Host: A Comprehensive Experimental and DFT Study |
title |
Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO 2 Host: A Comprehensive Experimental and DFT Study |
spellingShingle |
Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO 2 Host: A Comprehensive Experimental and DFT Study Villarroel Rocha, Dimar IRON-BASED MIL-53 CO2 ADSORPTION FLEXIBLE BEHAVIOR DFT |
title_short |
Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO 2 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 CO 2 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 CO 2 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 CO 2 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 CO 2 Host: A Comprehensive Experimental and DFT Study |
dc.creator.none.fl_str_mv |
Villarroel Rocha, Dimar Villarroel Rocha, Jhonny Amaya Roncancio, Sebastian García Carvajal, Angie Celene Barrera Diaz, Deicy Amparo Arroyo Gomez, Jose Joaquin Torres Ceron, Darwin Augusto Restrepo Parra, Elisabeth Sapag, Manuel Karim |
author |
Villarroel Rocha, Dimar |
author_facet |
Villarroel Rocha, Dimar Villarroel Rocha, Jhonny Amaya Roncancio, Sebastian García Carvajal, Angie Celene Barrera Diaz, Deicy Amparo Arroyo Gomez, Jose Joaquin Torres Ceron, Darwin Augusto Restrepo Parra, Elisabeth Sapag, Manuel Karim |
author_role |
author |
author2 |
Villarroel Rocha, Jhonny Amaya Roncancio, Sebastian García Carvajal, Angie Celene Barrera Diaz, Deicy Amparo Arroyo Gomez, Jose Joaquin Torres Ceron, Darwin Augusto Restrepo Parra, Elisabeth Sapag, Manuel Karim |
author2_role |
author author author author author author author author |
dc.subject.none.fl_str_mv |
IRON-BASED MIL-53 CO2 ADSORPTION FLEXIBLE BEHAVIOR DFT |
topic |
IRON-BASED MIL-53 CO2 ADSORPTION FLEXIBLE BEHAVIOR DFT |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 https://purl.org/becyt/ford/2.10 https://purl.org/becyt/ford/2 |
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, Dimar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina Fil: Villarroel Rocha, Jhonny. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina Fil: García Carvajal, Angie Celene. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina Fil: Barrera Diaz, Deicy Amparo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina Fil: Arroyo Gomez, Jose Joaquin. Instituto Nacional de Tecnología Industrial; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: Torres Ceron, Darwin Augusto. Universidad Nacional de Colombia; Colombia Fil: Restrepo Parra, Elisabeth. Universidad Nacional de Colombia; Colombia Fil: Sapag, Manuel Karim. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; 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 |
2024-05 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 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://hdl.handle.net/11336/238150 Villarroel Rocha, Dimar; Villarroel Rocha, Jhonny; Amaya Roncancio, Sebastian; García Carvajal, Angie Celene; Barrera Diaz, Deicy Amparo; et al.; Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO 2 Host: A Comprehensive Experimental and DFT Study; American Chemical Society; ACS Omega; 9; 20; 5-2024; 21930-21938 2470-1343 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/238150 |
identifier_str_mv |
Villarroel Rocha, Dimar; Villarroel Rocha, Jhonny; Amaya Roncancio, Sebastian; García Carvajal, Angie Celene; Barrera Diaz, Deicy Amparo; et al.; Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO 2 Host: A Comprehensive Experimental and DFT Study; American Chemical Society; ACS Omega; 9; 20; 5-2024; 21930-21938 2470-1343 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acsomega.3c09842 info:eu-repo/semantics/altIdentifier/doi/10.1021/acsomega.3c09842 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf application/pdf application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
American Chemical Society |
publisher.none.fl_str_mv |
American Chemical Society |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
instname_str |
Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.name.fl_str_mv |
CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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1844613623503126528 |
score |
13.070432 |