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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/181526
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T09:50:10Zoai: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:34982025-09-29 09:50:11.063CONICET 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 |
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1844613547410063360 |
score |
13.070432 |