Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane

Autores
Okulik, Nora Beatriz; Pis Diez, Reinaldo; Jubert, Alicia Haydee
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The effect of the isomorphic substitution of silicon by aluminum on the structure of a zeolite cluster and its interaction with methane are studied within the framework of the density functional and the atoms-in-molecules theories. It is found that the inclusion of aluminum into the zeolite lattice leads to the development of Brønsted acid sites and to an increase in the base character of those oxygen atoms not involved in the acid sites. The calculated interaction energies indicate that methane interacts more strongly with the zeolite after the isomorphic substitution takes place, suggesting the importance of the Brønsted acid sites. The topological study clearly shows that the interaction of methane with the zeolite before the isomorphic substitution is dominated by a very weak Si-O⋯H-C van der Waals interaction. After the replacement of silicon by aluminum occurs, the interaction takes place through very weak Si-O⋯H-C and weak O-H⋯C van der Waals interactions, the latter being the main responsible for the stabilization of the complex.
Fil: Okulik, Nora Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Jubert, Alicia Haydee. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Materia
ISOMORPHIC SUBSTITUTION
CATALYST
TOPOLOGICAL STUDY
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:11336/181526
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/181526
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methaneOkulik, Nora BeatrizPis Diez, ReinaldoJubert, Alicia HaydeeISOMORPHIC SUBSTITUTIONCATALYSTTOPOLOGICAL STUDYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The effect of the isomorphic substitution of silicon by aluminum on the structure of a zeolite cluster and its interaction with methane are studied within the framework of the density functional and the atoms-in-molecules theories. It is found that the inclusion of aluminum into the zeolite lattice leads to the development of Brønsted acid sites and to an increase in the base character of those oxygen atoms not involved in the acid sites. The calculated interaction energies indicate that methane interacts more strongly with the zeolite after the isomorphic substitution takes place, suggesting the importance of the Brønsted acid sites. The topological study clearly shows that the interaction of methane with the zeolite before the isomorphic substitution is dominated by a very weak Si-O⋯H-C van der Waals interaction. After the replacement of silicon by aluminum occurs, the interaction takes place through very weak Si-O⋯H-C and weak O-H⋯C van der Waals interactions, the latter being the main responsible for the stabilization of the complex.Fil: Okulik, Nora Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Agroindustrias; ArgentinaFil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Jubert, Alicia Haydee. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaAmerican Chemical Society2003-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/181526Okulik, Nora Beatriz; Pis Diez, Reinaldo; Jubert, Alicia Haydee; Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane; American Chemical Society; Journal of Physical Chemistry A; 107; 32; 7-2003; 6225-62301089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp027399tinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp027399tinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:19:30Zoai:ri.conicet.gov.ar:11336/181526instacron: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:34982025-10-22 11:19:31.011CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane
title Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane
spellingShingle Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane
Okulik, Nora Beatriz
ISOMORPHIC SUBSTITUTION
CATALYST
TOPOLOGICAL STUDY
title_short Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane
title_full Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane
title_fullStr Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane
title_full_unstemmed Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane
title_sort Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane
dc.creator.none.fl_str_mv Okulik, Nora Beatriz
Pis Diez, Reinaldo
Jubert, Alicia Haydee
author Okulik, Nora Beatriz
author_facet Okulik, Nora Beatriz
Pis Diez, Reinaldo
Jubert, Alicia Haydee
author_role author
author2 Pis Diez, Reinaldo
Jubert, Alicia Haydee
author2_role author
author
dc.subject.none.fl_str_mv ISOMORPHIC SUBSTITUTION
CATALYST
TOPOLOGICAL STUDY
topic ISOMORPHIC SUBSTITUTION
CATALYST
TOPOLOGICAL STUDY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The effect of the isomorphic substitution of silicon by aluminum on the structure of a zeolite cluster and its interaction with methane are studied within the framework of the density functional and the atoms-in-molecules theories. It is found that the inclusion of aluminum into the zeolite lattice leads to the development of Brønsted acid sites and to an increase in the base character of those oxygen atoms not involved in the acid sites. The calculated interaction energies indicate that methane interacts more strongly with the zeolite after the isomorphic substitution takes place, suggesting the importance of the Brønsted acid sites. The topological study clearly shows that the interaction of methane with the zeolite before the isomorphic substitution is dominated by a very weak Si-O⋯H-C van der Waals interaction. After the replacement of silicon by aluminum occurs, the interaction takes place through very weak Si-O⋯H-C and weak O-H⋯C van der Waals interactions, the latter being the main responsible for the stabilization of the complex.
Fil: Okulik, Nora Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Jubert, Alicia Haydee. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
description The effect of the isomorphic substitution of silicon by aluminum on the structure of a zeolite cluster and its interaction with methane are studied within the framework of the density functional and the atoms-in-molecules theories. It is found that the inclusion of aluminum into the zeolite lattice leads to the development of Brønsted acid sites and to an increase in the base character of those oxygen atoms not involved in the acid sites. The calculated interaction energies indicate that methane interacts more strongly with the zeolite after the isomorphic substitution takes place, suggesting the importance of the Brønsted acid sites. The topological study clearly shows that the interaction of methane with the zeolite before the isomorphic substitution is dominated by a very weak Si-O⋯H-C van der Waals interaction. After the replacement of silicon by aluminum occurs, the interaction takes place through very weak Si-O⋯H-C and weak O-H⋯C van der Waals interactions, the latter being the main responsible for the stabilization of the complex.
publishDate 2003
dc.date.none.fl_str_mv 2003-07
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/11336/181526
Okulik, Nora Beatriz; Pis Diez, Reinaldo; Jubert, Alicia Haydee; Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane; American Chemical Society; Journal of Physical Chemistry A; 107; 32; 7-2003; 6225-6230
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/181526
identifier_str_mv Okulik, Nora Beatriz; Pis Diez, Reinaldo; Jubert, Alicia Haydee; Topological study of the effect of the isomorphic substitution of silicon by aluminum on the zeolite structure and its interaction with methane; American Chemical Society; Journal of Physical Chemistry A; 107; 32; 7-2003; 6225-6230
1089-5639
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/jp027399t
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp027399t
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
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
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
_version_ 1846781673070395392
score 12.982451

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