Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite

Autores
Cabana García, Nancy Cecilia; Serra, Ramiro Marcelo; Boix, Alicia Viviana; Bolcatto, Pablo Guillermo
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Calculations of the geometries and energies of the alkaline mordenites (MOR) CsxNa1–xMOR (where x = 0, 0.25, 0.5, 0.75, and 1) with and without toluene are reported. Differential scanning calorimetry (DSC) experiments are also shown. First, a structural stabilization of a pure silica zeolite was performed. Then four structures with different positions of the sodium atoms of the MOR with a molar ratio Si/Al = 5 were evaluated. The most stable structure was used to sequentially exchange sodium for cesium. In all cases, atoms are free to move to reach a local minimum of total energy. Toluene is initially located in three different geometries and the energy optimization calculation relocates it properly. Adsorption situations were observed when the electrons from the toluene aromatic ring interact with the sodium or cesium present within the main channel. DSC measurements were made with different amounts of toluene incorporated in MOR without cesium and in another with 7% of cesium. This technique indicated that the incorporation of Cs improved the adsorption capacity of the zeolite. The overall theoretical results are in good agreement with experimental evidence and constitute a reliable basis to advance in the study of new functionalized materials.
Fil: Cabana García, Nancy Cecilia. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Serra, Ramiro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera". Universidad Nacional del Litoral. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera"; Argentina
Fil: Boix, Alicia Viviana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera". Universidad Nacional del Litoral. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera"; Argentina
Fil: Bolcatto, Pablo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Matemática Aplicada del Litoral. Universidad Nacional del Litoral. Instituto de Matemática Aplicada del Litoral; Argentina
Materia
ADSORPTION
DENSITY FUNCTIONAL THEORY
DIFFERENTIAL SCANNING CALORIMETRY
MORDENITES
ZEOLITES
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/168209
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/168209
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Geometries and Interaction Energies of Toluene on CsxNa1–xMordeniteCabana García, Nancy CeciliaSerra, Ramiro MarceloBoix, Alicia VivianaBolcatto, Pablo GuillermoADSORPTIONDENSITY FUNCTIONAL THEORYDIFFERENTIAL SCANNING CALORIMETRYMORDENITESZEOLITEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Calculations of the geometries and energies of the alkaline mordenites (MOR) CsxNa1–xMOR (where x = 0, 0.25, 0.5, 0.75, and 1) with and without toluene are reported. Differential scanning calorimetry (DSC) experiments are also shown. First, a structural stabilization of a pure silica zeolite was performed. Then four structures with different positions of the sodium atoms of the MOR with a molar ratio Si/Al = 5 were evaluated. The most stable structure was used to sequentially exchange sodium for cesium. In all cases, atoms are free to move to reach a local minimum of total energy. Toluene is initially located in three different geometries and the energy optimization calculation relocates it properly. Adsorption situations were observed when the electrons from the toluene aromatic ring interact with the sodium or cesium present within the main channel. DSC measurements were made with different amounts of toluene incorporated in MOR without cesium and in another with 7% of cesium. This technique indicated that the incorporation of Cs improved the adsorption capacity of the zeolite. The overall theoretical results are in good agreement with experimental evidence and constitute a reliable basis to advance in the study of new functionalized materials.Fil: Cabana García, Nancy Cecilia. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaFil: Serra, Ramiro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera". Universidad Nacional del Litoral. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera"; ArgentinaFil: Boix, Alicia Viviana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera". Universidad Nacional del Litoral. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera"; ArgentinaFil: Bolcatto, Pablo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Matemática Aplicada del Litoral. Universidad Nacional del Litoral. Instituto de Matemática Aplicada del Litoral; ArgentinaWiley VCH Verlag2020-06info: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/11336/168209Cabana García, Nancy Cecilia; Serra, Ramiro Marcelo; Boix, Alicia Viviana; Bolcatto, Pablo Guillermo; Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 257; 9; 6-2020; 1-290370-1972CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/pssb.202000131info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.202000131info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:47:38Zoai:ri.conicet.gov.ar:11336/168209instacron: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:34982025-09-03 09:47:38.457CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite
title Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite
spellingShingle Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite
Cabana García, Nancy Cecilia
ADSORPTION
DENSITY FUNCTIONAL THEORY
DIFFERENTIAL SCANNING CALORIMETRY
MORDENITES
ZEOLITES
title_short Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite
title_full Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite
title_fullStr Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite
title_full_unstemmed Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite
title_sort Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite
dc.creator.none.fl_str_mv Cabana García, Nancy Cecilia
Serra, Ramiro Marcelo
Boix, Alicia Viviana
Bolcatto, Pablo Guillermo
author Cabana García, Nancy Cecilia
author_facet Cabana García, Nancy Cecilia
Serra, Ramiro Marcelo
Boix, Alicia Viviana
Bolcatto, Pablo Guillermo
author_role author
author2 Serra, Ramiro Marcelo
Boix, Alicia Viviana
Bolcatto, Pablo Guillermo
author2_role author
author
author
dc.subject.none.fl_str_mv ADSORPTION
DENSITY FUNCTIONAL THEORY
DIFFERENTIAL SCANNING CALORIMETRY
MORDENITES
ZEOLITES
topic ADSORPTION
DENSITY FUNCTIONAL THEORY
DIFFERENTIAL SCANNING CALORIMETRY
MORDENITES
ZEOLITES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Calculations of the geometries and energies of the alkaline mordenites (MOR) CsxNa1–xMOR (where x = 0, 0.25, 0.5, 0.75, and 1) with and without toluene are reported. Differential scanning calorimetry (DSC) experiments are also shown. First, a structural stabilization of a pure silica zeolite was performed. Then four structures with different positions of the sodium atoms of the MOR with a molar ratio Si/Al = 5 were evaluated. The most stable structure was used to sequentially exchange sodium for cesium. In all cases, atoms are free to move to reach a local minimum of total energy. Toluene is initially located in three different geometries and the energy optimization calculation relocates it properly. Adsorption situations were observed when the electrons from the toluene aromatic ring interact with the sodium or cesium present within the main channel. DSC measurements were made with different amounts of toluene incorporated in MOR without cesium and in another with 7% of cesium. This technique indicated that the incorporation of Cs improved the adsorption capacity of the zeolite. The overall theoretical results are in good agreement with experimental evidence and constitute a reliable basis to advance in the study of new functionalized materials.
Fil: Cabana García, Nancy Cecilia. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Serra, Ramiro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera". Universidad Nacional del Litoral. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera"; Argentina
Fil: Boix, Alicia Viviana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera". Universidad Nacional del Litoral. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera"; Argentina
Fil: Bolcatto, Pablo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Matemática Aplicada del Litoral. Universidad Nacional del Litoral. Instituto de Matemática Aplicada del Litoral; Argentina
description Calculations of the geometries and energies of the alkaline mordenites (MOR) CsxNa1–xMOR (where x = 0, 0.25, 0.5, 0.75, and 1) with and without toluene are reported. Differential scanning calorimetry (DSC) experiments are also shown. First, a structural stabilization of a pure silica zeolite was performed. Then four structures with different positions of the sodium atoms of the MOR with a molar ratio Si/Al = 5 were evaluated. The most stable structure was used to sequentially exchange sodium for cesium. In all cases, atoms are free to move to reach a local minimum of total energy. Toluene is initially located in three different geometries and the energy optimization calculation relocates it properly. Adsorption situations were observed when the electrons from the toluene aromatic ring interact with the sodium or cesium present within the main channel. DSC measurements were made with different amounts of toluene incorporated in MOR without cesium and in another with 7% of cesium. This technique indicated that the incorporation of Cs improved the adsorption capacity of the zeolite. The overall theoretical results are in good agreement with experimental evidence and constitute a reliable basis to advance in the study of new functionalized materials.
publishDate 2020
dc.date.none.fl_str_mv 2020-06
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/11336/168209
Cabana García, Nancy Cecilia; Serra, Ramiro Marcelo; Boix, Alicia Viviana; Bolcatto, Pablo Guillermo; Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 257; 9; 6-2020; 1-29
0370-1972
CONICET Digital
CONICET
url http://hdl.handle.net/11336/168209
identifier_str_mv Cabana García, Nancy Cecilia; Serra, Ramiro Marcelo; Boix, Alicia Viviana; Bolcatto, Pablo Guillermo; Geometries and Interaction Energies of Toluene on CsxNa1–xMordenite; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 257; 9; 6-2020; 1-29
0370-1972
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://onlinelibrary.wiley.com/doi/10.1002/pssb.202000131
info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.202000131
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/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 Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection 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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score 12.885934

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