Theoretical study of SO2 adsorption on goethite (1 1 0) surface

Autores
Zubieta, Carolina Edith; Fortunato, Leandro Federico; Belelli, Patricia Gabriela; Ferullo, Ricardo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Adsorption of SO2 on fully hydrated and partially dehydrated (1 1 0) surface of goethite (α-FeOOH) has been investigated using density functional theory (DFT) and periodic conditions. Different degrees of dehydration were modeled by eliminating one or two water molecules from the fully hydrated surface. Calculations indicate that SO2 shows preference to adsorb on dehydrated surface and the transformation to surface sulfite, bisulfite and sulfate was observed. In particular, surface sulfite can be formed over a variety of different dehydrated surfaces as monodentate and bidentate complexes. Theoretical vibrational frequencies of all the species have also been computed. Taking into account all the structures, we found frequency values within the 650–1030 cm−1 region due to SOFe stretching, and between 1010 and 1190 cm−1 due to SO stretching. Furthermore, monodentate mononuclear and bidentate binuclear sulfite complexes present distinctive features at low frequencies (600–700 cm−1).
Fil: Zubieta, Carolina Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Fortunato, Leandro Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Belelli, Patricia Gabriela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Materia
Feooh
So2
Density Functional Calculations
Surface Vacancies
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:11336/29879
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical study of SO2 adsorption on goethite (1 1 0) surfaceZubieta, Carolina EdithFortunato, Leandro FedericoBelelli, Patricia GabrielaFerullo, RicardoFeoohSo2Density Functional CalculationsSurface Vacancieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Adsorption of SO2 on fully hydrated and partially dehydrated (1 1 0) surface of goethite (α-FeOOH) has been investigated using density functional theory (DFT) and periodic conditions. Different degrees of dehydration were modeled by eliminating one or two water molecules from the fully hydrated surface. Calculations indicate that SO2 shows preference to adsorb on dehydrated surface and the transformation to surface sulfite, bisulfite and sulfate was observed. In particular, surface sulfite can be formed over a variety of different dehydrated surfaces as monodentate and bidentate complexes. Theoretical vibrational frequencies of all the species have also been computed. Taking into account all the structures, we found frequency values within the 650–1030 cm−1 region due to SOFe stretching, and between 1010 and 1190 cm−1 due to SO stretching. Furthermore, monodentate mononuclear and bidentate binuclear sulfite complexes present distinctive features at low frequencies (600–700 cm−1).Fil: Zubieta, Carolina Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Fortunato, Leandro Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Belelli, Patricia Gabriela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaElsevier Science2014-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/29879Zubieta, Carolina Edith; Fortunato, Leandro Federico; Belelli, Patricia Gabriela; Ferullo, Ricardo; Theoretical study of SO2 adsorption on goethite (1 1 0) surface; Elsevier Science; Applied Surface Science; 314; 7-2014; 558-5630169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2014.06.147info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433214014652info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:37:31Zoai:ri.conicet.gov.ar:11336/29879instacron: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 15:37:31.367CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of SO2 adsorption on goethite (1 1 0) surface
title Theoretical study of SO2 adsorption on goethite (1 1 0) surface
spellingShingle Theoretical study of SO2 adsorption on goethite (1 1 0) surface
Zubieta, Carolina Edith
Feooh
So2
Density Functional Calculations
Surface Vacancies
title_short Theoretical study of SO2 adsorption on goethite (1 1 0) surface
title_full Theoretical study of SO2 adsorption on goethite (1 1 0) surface
title_fullStr Theoretical study of SO2 adsorption on goethite (1 1 0) surface
title_full_unstemmed Theoretical study of SO2 adsorption on goethite (1 1 0) surface
title_sort Theoretical study of SO2 adsorption on goethite (1 1 0) surface
dc.creator.none.fl_str_mv Zubieta, Carolina Edith
Fortunato, Leandro Federico
Belelli, Patricia Gabriela
Ferullo, Ricardo
author Zubieta, Carolina Edith
author_facet Zubieta, Carolina Edith
Fortunato, Leandro Federico
Belelli, Patricia Gabriela
Ferullo, Ricardo
author_role author
author2 Fortunato, Leandro Federico
Belelli, Patricia Gabriela
Ferullo, Ricardo
author2_role author
author
author
dc.subject.none.fl_str_mv Feooh
So2
Density Functional Calculations
Surface Vacancies
topic Feooh
So2
Density Functional Calculations
Surface Vacancies
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Adsorption of SO2 on fully hydrated and partially dehydrated (1 1 0) surface of goethite (α-FeOOH) has been investigated using density functional theory (DFT) and periodic conditions. Different degrees of dehydration were modeled by eliminating one or two water molecules from the fully hydrated surface. Calculations indicate that SO2 shows preference to adsorb on dehydrated surface and the transformation to surface sulfite, bisulfite and sulfate was observed. In particular, surface sulfite can be formed over a variety of different dehydrated surfaces as monodentate and bidentate complexes. Theoretical vibrational frequencies of all the species have also been computed. Taking into account all the structures, we found frequency values within the 650–1030 cm−1 region due to SOFe stretching, and between 1010 and 1190 cm−1 due to SO stretching. Furthermore, monodentate mononuclear and bidentate binuclear sulfite complexes present distinctive features at low frequencies (600–700 cm−1).
Fil: Zubieta, Carolina Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Fortunato, Leandro Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Belelli, Patricia Gabriela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
description Adsorption of SO2 on fully hydrated and partially dehydrated (1 1 0) surface of goethite (α-FeOOH) has been investigated using density functional theory (DFT) and periodic conditions. Different degrees of dehydration were modeled by eliminating one or two water molecules from the fully hydrated surface. Calculations indicate that SO2 shows preference to adsorb on dehydrated surface and the transformation to surface sulfite, bisulfite and sulfate was observed. In particular, surface sulfite can be formed over a variety of different dehydrated surfaces as monodentate and bidentate complexes. Theoretical vibrational frequencies of all the species have also been computed. Taking into account all the structures, we found frequency values within the 650–1030 cm−1 region due to SOFe stretching, and between 1010 and 1190 cm−1 due to SO stretching. Furthermore, monodentate mononuclear and bidentate binuclear sulfite complexes present distinctive features at low frequencies (600–700 cm−1).
publishDate 2014
dc.date.none.fl_str_mv 2014-07
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/11336/29879
Zubieta, Carolina Edith; Fortunato, Leandro Federico; Belelli, Patricia Gabriela; Ferullo, Ricardo; Theoretical study of SO2 adsorption on goethite (1 1 0) surface; Elsevier Science; Applied Surface Science; 314; 7-2014; 558-563
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/29879
identifier_str_mv Zubieta, Carolina Edith; Fortunato, Leandro Federico; Belelli, Patricia Gabriela; Ferullo, Ricardo; Theoretical study of SO2 adsorption on goethite (1 1 0) surface; Elsevier Science; Applied Surface Science; 314; 7-2014; 558-563
0169-4332
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2014.06.147
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433214014652
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
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 13.22299

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