Phosphate adsorption on goethite and Al-rich goethite

Autores
Belelli, Patricia Gabriela; Fuente, Silvia Andrea; Castellani, Norberto Jorge
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of phosphate complexes on pure and Al-rich goethite surfaces was studied by using density functional theory (DFT) and a periodic slab model. Several phosphate complexes are evaluated on these surfaces, which were not studied in other earlier theoretical works. The following complexes have been considered: bidentate binuclear (BB), bidentate mononuclear (BM), monodentate mononuclear (MM) and monodentate binuclear (MB), with their respective mono-protonated and non-protonated species. Our calculations indicate that the formation of all these species is possible on both goethite surfaces. Particularly, the direct correlation between calculated vibrational frequencies of phosphate complexes on pure goethite and experimental results indicates that some specific species are formed at certain pH values. For these cases we are able to provide an alternative interpretation to the experimental bands. On the other hand, the obtained vibrational frequencies of phosphate adsorbed on Al-goethite can be useful for the forthcoming experimental results. We noticed that the band shifts are extremely dependent on the kind of pretreated samples; for this reason the surface model used in calculations establishes restrictions on the IR experimental results to be compared.
Fil: Belelli, Patricia Gabriela. Consejo Nacional de Invest Cientifícas y Tecnicas. Centro Cientifico Tecnológico - Conicet - Bahia Blanca. Instituto de Fisica del Sur; Argentina
Fil: Fuente, Silvia Andrea. Consejo Nacional de Invest Cientifícas y Tecnicas. Centro Cientifico Tecnológico - Conicet - Bahia Blanca. Instituto de Fisica del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Invest Cientifícas y Tecnicas. Centro Cientifico Tecnológico - Conicet - Bahia Blanca. Instituto de Fisica del Sur; Argentina
Materia
Phosphate Adsorption
Goethite
Al-Goethite
Periodic Dft
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/1013
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/1013
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Phosphate adsorption on goethite and Al-rich goethiteBelelli, Patricia GabrielaFuente, Silvia AndreaCastellani, Norberto JorgePhosphate AdsorptionGoethiteAl-GoethitePeriodic Dfthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The adsorption of phosphate complexes on pure and Al-rich goethite surfaces was studied by using density functional theory (DFT) and a periodic slab model. Several phosphate complexes are evaluated on these surfaces, which were not studied in other earlier theoretical works. The following complexes have been considered: bidentate binuclear (BB), bidentate mononuclear (BM), monodentate mononuclear (MM) and monodentate binuclear (MB), with their respective mono-protonated and non-protonated species. Our calculations indicate that the formation of all these species is possible on both goethite surfaces. Particularly, the direct correlation between calculated vibrational frequencies of phosphate complexes on pure goethite and experimental results indicates that some specific species are formed at certain pH values. For these cases we are able to provide an alternative interpretation to the experimental bands. On the other hand, the obtained vibrational frequencies of phosphate adsorbed on Al-goethite can be useful for the forthcoming experimental results. We noticed that the band shifts are extremely dependent on the kind of pretreated samples; for this reason the surface model used in calculations establishes restrictions on the IR experimental results to be compared.Fil: Belelli, Patricia Gabriela. Consejo Nacional de Invest Cientifícas y Tecnicas. Centro Cientifico Tecnológico - Conicet - Bahia Blanca. Instituto de Fisica del Sur; ArgentinaFil: Fuente, Silvia Andrea. Consejo Nacional de Invest Cientifícas y Tecnicas. Centro Cientifico Tecnológico - Conicet - Bahia Blanca. Instituto de Fisica del Sur; ArgentinaFil: Castellani, Norberto Jorge. Consejo Nacional de Invest Cientifícas y Tecnicas. Centro Cientifico Tecnológico - Conicet - Bahia Blanca. Instituto de Fisica del Sur; ArgentinaElsevier2013-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/1013Belelli, Patricia Gabriela; Fuente, Silvia Andrea; Castellani, Norberto Jorge; Phosphate adsorption on goethite and Al-rich goethite; Elsevier; Computational Materials Science; 85; 12-2013; 59-660927-0256enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927025613007805info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2013.12.030info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:05:54Zoai:ri.conicet.gov.ar:11336/1013instacron: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 10:05:54.228CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Phosphate adsorption on goethite and Al-rich goethite
title Phosphate adsorption on goethite and Al-rich goethite
spellingShingle Phosphate adsorption on goethite and Al-rich goethite
Belelli, Patricia Gabriela
Phosphate Adsorption
Goethite
Al-Goethite
Periodic Dft
title_short Phosphate adsorption on goethite and Al-rich goethite
title_full Phosphate adsorption on goethite and Al-rich goethite
title_fullStr Phosphate adsorption on goethite and Al-rich goethite
title_full_unstemmed Phosphate adsorption on goethite and Al-rich goethite
title_sort Phosphate adsorption on goethite and Al-rich goethite
dc.creator.none.fl_str_mv Belelli, Patricia Gabriela
Fuente, Silvia Andrea
Castellani, Norberto Jorge
author Belelli, Patricia Gabriela
author_facet Belelli, Patricia Gabriela
Fuente, Silvia Andrea
Castellani, Norberto Jorge
author_role author
author2 Fuente, Silvia Andrea
Castellani, Norberto Jorge
author2_role author
author
dc.subject.none.fl_str_mv Phosphate Adsorption
Goethite
Al-Goethite
Periodic Dft
topic Phosphate Adsorption
Goethite
Al-Goethite
Periodic Dft
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 adsorption of phosphate complexes on pure and Al-rich goethite surfaces was studied by using density functional theory (DFT) and a periodic slab model. Several phosphate complexes are evaluated on these surfaces, which were not studied in other earlier theoretical works. The following complexes have been considered: bidentate binuclear (BB), bidentate mononuclear (BM), monodentate mononuclear (MM) and monodentate binuclear (MB), with their respective mono-protonated and non-protonated species. Our calculations indicate that the formation of all these species is possible on both goethite surfaces. Particularly, the direct correlation between calculated vibrational frequencies of phosphate complexes on pure goethite and experimental results indicates that some specific species are formed at certain pH values. For these cases we are able to provide an alternative interpretation to the experimental bands. On the other hand, the obtained vibrational frequencies of phosphate adsorbed on Al-goethite can be useful for the forthcoming experimental results. We noticed that the band shifts are extremely dependent on the kind of pretreated samples; for this reason the surface model used in calculations establishes restrictions on the IR experimental results to be compared.
Fil: Belelli, Patricia Gabriela. Consejo Nacional de Invest Cientifícas y Tecnicas. Centro Cientifico Tecnológico - Conicet - Bahia Blanca. Instituto de Fisica del Sur; Argentina
Fil: Fuente, Silvia Andrea. Consejo Nacional de Invest Cientifícas y Tecnicas. Centro Cientifico Tecnológico - Conicet - Bahia Blanca. Instituto de Fisica del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Invest Cientifícas y Tecnicas. Centro Cientifico Tecnológico - Conicet - Bahia Blanca. Instituto de Fisica del Sur; Argentina
description The adsorption of phosphate complexes on pure and Al-rich goethite surfaces was studied by using density functional theory (DFT) and a periodic slab model. Several phosphate complexes are evaluated on these surfaces, which were not studied in other earlier theoretical works. The following complexes have been considered: bidentate binuclear (BB), bidentate mononuclear (BM), monodentate mononuclear (MM) and monodentate binuclear (MB), with their respective mono-protonated and non-protonated species. Our calculations indicate that the formation of all these species is possible on both goethite surfaces. Particularly, the direct correlation between calculated vibrational frequencies of phosphate complexes on pure goethite and experimental results indicates that some specific species are formed at certain pH values. For these cases we are able to provide an alternative interpretation to the experimental bands. On the other hand, the obtained vibrational frequencies of phosphate adsorbed on Al-goethite can be useful for the forthcoming experimental results. We noticed that the band shifts are extremely dependent on the kind of pretreated samples; for this reason the surface model used in calculations establishes restrictions on the IR experimental results to be compared.
publishDate 2013
dc.date.none.fl_str_mv 2013-12
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/11336/1013
Belelli, Patricia Gabriela; Fuente, Silvia Andrea; Castellani, Norberto Jorge; Phosphate adsorption on goethite and Al-rich goethite; Elsevier; Computational Materials Science; 85; 12-2013; 59-66
0927-0256
url http://hdl.handle.net/11336/1013
identifier_str_mv Belelli, Patricia Gabriela; Fuente, Silvia Andrea; Castellani, Norberto Jorge; Phosphate adsorption on goethite and Al-rich goethite; Elsevier; Computational Materials Science; 85; 12-2013; 59-66
0927-0256
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927025613007805
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2013.12.030
info:eu-repo/semantics/altIdentifier/doi/
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
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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 13.13397

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