Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic

Autores
Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda
Año de publicación
2019
Idioma
inglés
Tipo de recurso
documento de conferencia
Estado
versión publicada
Descripción
Arsenic (As) is atoxic element that can be fatal to humans. In the environment, it exists indifferent oxidation states (-III, 0, + III and + V). However, in natural water,the As is mainly found in inorganic form forming as oxyanions of trivalentarsenite As (III) or pentavalent arsenate As (V) depending on the redoxpotential and the pH of the water. The contamination of water with arsenic is aglobal problem related mainly to its extensive presence in water resources usedfor human consumption1. Arsenate is more stable, less mobile andtoxic than As (III) and more efficiently removed from water. Therefore, commonmethods for the removal of arsenic from water involve the oxidation of the As(III) to As (V) species. As an alternative to conventional procedures,different proposals have attracted considerable attention in recent years,including heterogeneous photocatalysis with titanium dioxide (TiO2)and the use of zero valent iron (Fe0) known as ZVI. At present, two experimental studies can be mentioned,a recent one by López-Muñoz2 and another study by Nguyen et al. informing the use ofphotocatalysis with TiO2and ZVI nanoparticles (NP-ZVI) for the removal of As (III) from aqueous systems3.The results obtained demonstrated an increase in the arsenic removal efficiencyof the aqueous solution when ZVI particles were added to the reactor. As photocatalysis with both systems pure TiO2and in combination with iron offer attractive advantages for the treatment ofarsenic in aqueous systems, it is interesting to compare their performance andexplore the potential synergism between them. That is why in this work bothsystems were modeled with the objective of determining the mainphysical-chemical parameters that control the activity and selectivity towardsthe oxidation of arsenic (As). The calculations were made using the VASP4code within the formalism of the Functional Density theory, with the inclusionof the Hubbard coefficient (DFT + U). The chosen surfaces of the titania are thecatalytically most active, anatase TiO2(101) and rutile TiO2(110). The As/TiO2 interaction was modeled by depositing 1, 2 or 4As0 atoms. Different Fe-doping options (cationic and interstitial)were studied. The As adsorption energies were calculated on both surfaces. The study is completed with the analysis of the adsorption of different arsenious species.
Fil: Morgade, Cecilia Ines Nora. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina. 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: Cabeza, Gabriela Fernanda. 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
VI San Luis School and Conference on Surfaces, Interfaces and Catalysis
Santa Fe
Argentina
Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fé. Instituto de Investigaciones en Catálisis y Petroquímica
Universidad Nacional del Litoral
Materia
TITANIA
DFT
ARSENIC
IRON
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:11336/154587
Acceder
id CONICETDig_95710325e465eb497f38fc2ca4b3459f
oai_identifier_str oai:ri.conicet.gov.ar:11336/154587
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenicMorgade, Cecilia Ines NoraCabeza, Gabriela FernandaTITANIADFTARSENICIRONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Arsenic (As) is atoxic element that can be fatal to humans. In the environment, it exists indifferent oxidation states (-III, 0, + III and + V). However, in natural water,the As is mainly found in inorganic form forming as oxyanions of trivalentarsenite As (III) or pentavalent arsenate As (V) depending on the redoxpotential and the pH of the water. The contamination of water with arsenic is aglobal problem related mainly to its extensive presence in water resources usedfor human consumption1. Arsenate is more stable, less mobile andtoxic than As (III) and more efficiently removed from water. Therefore, commonmethods for the removal of arsenic from water involve the oxidation of the As(III) to As (V) species. As an alternative to conventional procedures,different proposals have attracted considerable attention in recent years,including heterogeneous photocatalysis with titanium dioxide (TiO2)and the use of zero valent iron (Fe0) known as ZVI. At present, two experimental studies can be mentioned,a recent one by López-Muñoz2 and another study by Nguyen et al. informing the use ofphotocatalysis with TiO2and ZVI nanoparticles (NP-ZVI) for the removal of As (III) from aqueous systems3.The results obtained demonstrated an increase in the arsenic removal efficiencyof the aqueous solution when ZVI particles were added to the reactor. As photocatalysis with both systems pure TiO2and in combination with iron offer attractive advantages for the treatment ofarsenic in aqueous systems, it is interesting to compare their performance andexplore the potential synergism between them. That is why in this work bothsystems were modeled with the objective of determining the mainphysical-chemical parameters that control the activity and selectivity towardsthe oxidation of arsenic (As). The calculations were made using the VASP4code within the formalism of the Functional Density theory, with the inclusionof the Hubbard coefficient (DFT + U). The chosen surfaces of the titania are thecatalytically most active, anatase TiO2(101) and rutile TiO2(110). The As/TiO2 interaction was modeled by depositing 1, 2 or 4As0 atoms. Different Fe-doping options (cationic and interstitial)were studied. The As adsorption energies were calculated on both surfaces. The study is completed with the analysis of the adsorption of different arsenious species.Fil: Morgade, Cecilia Ines Nora. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina. 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: Cabeza, Gabriela Fernanda. 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; ArgentinaVI San Luis School and Conference on Surfaces, Interfaces and CatalysisSanta FeArgentinaConsejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fé. Instituto de Investigaciones en Catálisis y PetroquímicaUniversidad Nacional del LitoralUniversidad Nacional del Litoral2019info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjectConferenciaBookhttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/154587Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic; VI San Luis School and Conference on Surfaces, Interfaces and Catalysis; Santa Fe; Argentina; 2018; 132-132CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://servicios.intec.santafe-conicet.gov.ar/eventos/sanluisvi/important-information/vi-san-luis-conference/#BOAInternacionalinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:08:45Zoai:ri.conicet.gov.ar:11336/154587instacron: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 10:08:45.669CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic
title Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic
spellingShingle Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic
Morgade, Cecilia Ines Nora
TITANIA
DFT
ARSENIC
IRON
title_short Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic
title_full Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic
title_fullStr Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic
title_full_unstemmed Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic
title_sort Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic
dc.creator.none.fl_str_mv Morgade, Cecilia Ines Nora
Cabeza, Gabriela Fernanda
author Morgade, Cecilia Ines Nora
author_facet Morgade, Cecilia Ines Nora
Cabeza, Gabriela Fernanda
author_role author
author2 Cabeza, Gabriela Fernanda
author2_role author
dc.subject.none.fl_str_mv TITANIA
DFT
ARSENIC
IRON
topic TITANIA
DFT
ARSENIC
IRON
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Arsenic (As) is atoxic element that can be fatal to humans. In the environment, it exists indifferent oxidation states (-III, 0, + III and + V). However, in natural water,the As is mainly found in inorganic form forming as oxyanions of trivalentarsenite As (III) or pentavalent arsenate As (V) depending on the redoxpotential and the pH of the water. The contamination of water with arsenic is aglobal problem related mainly to its extensive presence in water resources usedfor human consumption1. Arsenate is more stable, less mobile andtoxic than As (III) and more efficiently removed from water. Therefore, commonmethods for the removal of arsenic from water involve the oxidation of the As(III) to As (V) species. As an alternative to conventional procedures,different proposals have attracted considerable attention in recent years,including heterogeneous photocatalysis with titanium dioxide (TiO2)and the use of zero valent iron (Fe0) known as ZVI. At present, two experimental studies can be mentioned,a recent one by López-Muñoz2 and another study by Nguyen et al. informing the use ofphotocatalysis with TiO2and ZVI nanoparticles (NP-ZVI) for the removal of As (III) from aqueous systems3.The results obtained demonstrated an increase in the arsenic removal efficiencyof the aqueous solution when ZVI particles were added to the reactor. As photocatalysis with both systems pure TiO2and in combination with iron offer attractive advantages for the treatment ofarsenic in aqueous systems, it is interesting to compare their performance andexplore the potential synergism between them. That is why in this work bothsystems were modeled with the objective of determining the mainphysical-chemical parameters that control the activity and selectivity towardsthe oxidation of arsenic (As). The calculations were made using the VASP4code within the formalism of the Functional Density theory, with the inclusionof the Hubbard coefficient (DFT + U). The chosen surfaces of the titania are thecatalytically most active, anatase TiO2(101) and rutile TiO2(110). The As/TiO2 interaction was modeled by depositing 1, 2 or 4As0 atoms. Different Fe-doping options (cationic and interstitial)were studied. The As adsorption energies were calculated on both surfaces. The study is completed with the analysis of the adsorption of different arsenious species.
Fil: Morgade, Cecilia Ines Nora. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina. 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: Cabeza, Gabriela Fernanda. 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
VI San Luis School and Conference on Surfaces, Interfaces and Catalysis
Santa Fe
Argentina
Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fé. Instituto de Investigaciones en Catálisis y Petroquímica
Universidad Nacional del Litoral
description Arsenic (As) is atoxic element that can be fatal to humans. In the environment, it exists indifferent oxidation states (-III, 0, + III and + V). However, in natural water,the As is mainly found in inorganic form forming as oxyanions of trivalentarsenite As (III) or pentavalent arsenate As (V) depending on the redoxpotential and the pH of the water. The contamination of water with arsenic is aglobal problem related mainly to its extensive presence in water resources usedfor human consumption1. Arsenate is more stable, less mobile andtoxic than As (III) and more efficiently removed from water. Therefore, commonmethods for the removal of arsenic from water involve the oxidation of the As(III) to As (V) species. As an alternative to conventional procedures,different proposals have attracted considerable attention in recent years,including heterogeneous photocatalysis with titanium dioxide (TiO2)and the use of zero valent iron (Fe0) known as ZVI. At present, two experimental studies can be mentioned,a recent one by López-Muñoz2 and another study by Nguyen et al. informing the use ofphotocatalysis with TiO2and ZVI nanoparticles (NP-ZVI) for the removal of As (III) from aqueous systems3.The results obtained demonstrated an increase in the arsenic removal efficiencyof the aqueous solution when ZVI particles were added to the reactor. As photocatalysis with both systems pure TiO2and in combination with iron offer attractive advantages for the treatment ofarsenic in aqueous systems, it is interesting to compare their performance andexplore the potential synergism between them. That is why in this work bothsystems were modeled with the objective of determining the mainphysical-chemical parameters that control the activity and selectivity towardsthe oxidation of arsenic (As). The calculations were made using the VASP4code within the formalism of the Functional Density theory, with the inclusionof the Hubbard coefficient (DFT + U). The chosen surfaces of the titania are thecatalytically most active, anatase TiO2(101) and rutile TiO2(110). The As/TiO2 interaction was modeled by depositing 1, 2 or 4As0 atoms. Different Fe-doping options (cationic and interstitial)were studied. The As adsorption energies were calculated on both surfaces. The study is completed with the analysis of the adsorption of different arsenious species.
publishDate 2019
dc.date.none.fl_str_mv 2019
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/conferenceObject
Conferencia
Book
http://purl.org/coar/resource_type/c_5794
info:ar-repo/semantics/documentoDeConferencia
status_str publishedVersion
format conferenceObject
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/154587
Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic; VI San Luis School and Conference on Surfaces, Interfaces and Catalysis; Santa Fe; Argentina; 2018; 132-132
CONICET Digital
CONICET
url http://hdl.handle.net/11336/154587
identifier_str_mv Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic; VI San Luis School and Conference on Surfaces, Interfaces and Catalysis; Santa Fe; Argentina; 2018; 132-132
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://servicios.intec.santafe-conicet.gov.ar/eventos/sanluisvi/important-information/vi-san-luis-conference/#BOA
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.coverage.none.fl_str_mv Internacional
dc.publisher.none.fl_str_mv Universidad Nacional del Litoral
publisher.none.fl_str_mv Universidad Nacional del Litoral
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_ 1844613958527352832
score 13.070432

Publicaciones similares