The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques

Autores
Ramalho, Teodorico C.; Oliveira, Luiz C. A.; Carvalho, ‪Kele Tatiane Gomes; Souza, Eugênio F.; Da Cunha, Elaine F. F.; Nazzarro, Marcelo Sandro
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This paper describes the preparation and use of a new class of materials based on synthetic niobia as catalysts in the oxidation of organic compounds in aqueous medium. The chemical reactions were carried out in the presence of hydrogen peroxide (H2O2). The material was characterized with X-ray diffraction, XPS and H2-TPR (temperature-programmed reduction) measurements. The organic molecule methylene-blue was used in the decomposition study as a probe contaminant. The analysis using the ESI-MS technique showed complete oxidation observed through different intermediates. This suggests the use of niobia species as an efficient Fenton-like catalyst in degradation reactions. Theoretical quantum DFT calculations were carried out in order to understand the degradation mechanism.
Fil: Ramalho, Teodorico C.. Universidad Federal de Lavras; Brasil
Fil: Oliveira, Luiz C. A.. Universidad Federal de Lavras; Brasil
Fil: Carvalho, ‪Kele Tatiane Gomes. Universidad Federal de Lavras; Brasil
Fil: Souza, Eugênio F.. Universidad Federal de Lavras; Brasil
Fil: Da Cunha, Elaine F. F.. Universidad Federal de Lavras; Brasil
Fil: Nazzarro, Marcelo Sandro. 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
NIOBIA
FENTON-LIKE MECHANISM
DFT CALCULATIONS
ESI-MS
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:11336/125891
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/125891
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniquesRamalho, Teodorico C.Oliveira, Luiz C. A.Carvalho, ‪Kele Tatiane GomesSouza, Eugênio F.Da Cunha, Elaine F. F.Nazzarro, Marcelo SandroNIOBIAFENTON-LIKE MECHANISMDFT CALCULATIONSESI-MShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1This paper describes the preparation and use of a new class of materials based on synthetic niobia as catalysts in the oxidation of organic compounds in aqueous medium. The chemical reactions were carried out in the presence of hydrogen peroxide (H2O2). The material was characterized with X-ray diffraction, XPS and H2-TPR (temperature-programmed reduction) measurements. The organic molecule methylene-blue was used in the decomposition study as a probe contaminant. The analysis using the ESI-MS technique showed complete oxidation observed through different intermediates. This suggests the use of niobia species as an efficient Fenton-like catalyst in degradation reactions. Theoretical quantum DFT calculations were carried out in order to understand the degradation mechanism.Fil: Ramalho, Teodorico C.. Universidad Federal de Lavras; BrasilFil: Oliveira, Luiz C. A.. Universidad Federal de Lavras; BrasilFil: Carvalho, ‪Kele Tatiane Gomes. Universidad Federal de Lavras; BrasilFil: Souza, Eugênio F.. Universidad Federal de Lavras; BrasilFil: Da Cunha, Elaine F. F.. Universidad Federal de Lavras; BrasilFil: Nazzarro, Marcelo Sandro. 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"; ArgentinaTaylor & Francis Ltd2009-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/125891Ramalho, Teodorico C.; Oliveira, Luiz C. A.; Carvalho, ‪Kele Tatiane Gomes ; Souza, Eugênio F.; Da Cunha, Elaine F. F.; et al.; The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques; Taylor & Francis Ltd; Molecular Physics; 107; 2; 1-2009; 171-1790026-89761362-3028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/00268970902769489info:eu-repo/semantics/altIdentifier/doi/10.1080/00268970902769489info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:58:38Zoai:ri.conicet.gov.ar:11336/125891instacron: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:34982025-10-15 14:58:38.441CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
title The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
spellingShingle The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
Ramalho, Teodorico C.
NIOBIA
FENTON-LIKE MECHANISM
DFT CALCULATIONS
ESI-MS
title_short The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
title_full The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
title_fullStr The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
title_full_unstemmed The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
title_sort The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
dc.creator.none.fl_str_mv Ramalho, Teodorico C.
Oliveira, Luiz C. A.
Carvalho, ‪Kele Tatiane Gomes
Souza, Eugênio F.
Da Cunha, Elaine F. F.
Nazzarro, Marcelo Sandro
author Ramalho, Teodorico C.
author_facet Ramalho, Teodorico C.
Oliveira, Luiz C. A.
Carvalho, ‪Kele Tatiane Gomes
Souza, Eugênio F.
Da Cunha, Elaine F. F.
Nazzarro, Marcelo Sandro
author_role author
author2 Oliveira, Luiz C. A.
Carvalho, ‪Kele Tatiane Gomes
Souza, Eugênio F.
Da Cunha, Elaine F. F.
Nazzarro, Marcelo Sandro
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv NIOBIA
FENTON-LIKE MECHANISM
DFT CALCULATIONS
ESI-MS
topic NIOBIA
FENTON-LIKE MECHANISM
DFT CALCULATIONS
ESI-MS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This paper describes the preparation and use of a new class of materials based on synthetic niobia as catalysts in the oxidation of organic compounds in aqueous medium. The chemical reactions were carried out in the presence of hydrogen peroxide (H2O2). The material was characterized with X-ray diffraction, XPS and H2-TPR (temperature-programmed reduction) measurements. The organic molecule methylene-blue was used in the decomposition study as a probe contaminant. The analysis using the ESI-MS technique showed complete oxidation observed through different intermediates. This suggests the use of niobia species as an efficient Fenton-like catalyst in degradation reactions. Theoretical quantum DFT calculations were carried out in order to understand the degradation mechanism.
Fil: Ramalho, Teodorico C.. Universidad Federal de Lavras; Brasil
Fil: Oliveira, Luiz C. A.. Universidad Federal de Lavras; Brasil
Fil: Carvalho, ‪Kele Tatiane Gomes. Universidad Federal de Lavras; Brasil
Fil: Souza, Eugênio F.. Universidad Federal de Lavras; Brasil
Fil: Da Cunha, Elaine F. F.. Universidad Federal de Lavras; Brasil
Fil: Nazzarro, Marcelo Sandro. 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 paper describes the preparation and use of a new class of materials based on synthetic niobia as catalysts in the oxidation of organic compounds in aqueous medium. The chemical reactions were carried out in the presence of hydrogen peroxide (H2O2). The material was characterized with X-ray diffraction, XPS and H2-TPR (temperature-programmed reduction) measurements. The organic molecule methylene-blue was used in the decomposition study as a probe contaminant. The analysis using the ESI-MS technique showed complete oxidation observed through different intermediates. This suggests the use of niobia species as an efficient Fenton-like catalyst in degradation reactions. Theoretical quantum DFT calculations were carried out in order to understand the degradation mechanism.
publishDate 2009
dc.date.none.fl_str_mv 2009-01
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/11336/125891
Ramalho, Teodorico C.; Oliveira, Luiz C. A.; Carvalho, ‪Kele Tatiane Gomes ; Souza, Eugênio F.; Da Cunha, Elaine F. F.; et al.; The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques; Taylor & Francis Ltd; Molecular Physics; 107; 2; 1-2009; 171-179
0026-8976
1362-3028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/125891
identifier_str_mv Ramalho, Teodorico C.; Oliveira, Luiz C. A.; Carvalho, ‪Kele Tatiane Gomes ; Souza, Eugênio F.; Da Cunha, Elaine F. F.; et al.; The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques; Taylor & Francis Ltd; Molecular Physics; 107; 2; 1-2009; 171-179
0026-8976
1362-3028
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://www.tandfonline.com/doi/abs/10.1080/00268970902769489
info:eu-repo/semantics/altIdentifier/doi/10.1080/00268970902769489
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
dc.publisher.none.fl_str_mv Taylor & Francis Ltd
publisher.none.fl_str_mv Taylor & Francis Ltd
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_ 1846083127117611008
score 13.22299

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