Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties

Autores
Fernández Werner, Luciana; Faccio, Ricardo; Juan, Alfredo; Pardo, Helena; Montenegro, Benjamín; Mombrú, Álvaro W.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
B polymorph of titanium dioxide (TiO2(B)) appears as a metastable phase during thermal annealing of low content sodium layered titanate nanostructures obtained via the widely used hydrothermal synthesis. In addition, the computed formation energy for the TiO2(B) (0 0 1) slabs in the order of the one calculated for anatase (1 0 1) which represents one of the most stable TiO2 surfaces. This encourages the study of this polymorph which could gain prominence in TiO2 applications at the nanoscale. In a first instance ultrathin TiO2(B) sheets, parallel to crystallographic planes (0 0 1) and (1 0 0), are investigated and compared to other well know TiO2 polymorphs, such as rutile and anatase surfaces. Then the adsorption of formic acid on (0 0 1) and (1 0 0) – less stable – TiO2(B) dry ultrathin sheets was studied as the first step for further evaluation of TiO2(B) nanostructures for dye sensitized solar cells (DSSC) applications. The results show that the monodentate through the carbonyl group configuration is the most stable for (0 0 1) sheet while bidentate dissociated configuration is the most stable for (1 0 0) sheet being the computed adsorption energies 0.51 eV and 1.49 eV, respectively. The evaluated reactivity of TiO2(B) slabs is comparable with anatase and indicates that it could be a good adsorbent for common dyes used for dye sensitized solar cells purposes.
Fil: Fernández Werner, Luciana. Universidad de la República; Uruguay
Fil: Faccio, Ricardo. Universidad de la República; Uruguay
Fil: Juan, Alfredo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pardo, Helena. Universidad de la República; Uruguay
Fil: Montenegro, Benjamín. Universidad de la República; Uruguay
Fil: Mombrú, Álvaro W.. Universidad de la República; Uruguay
Materia
Formic Acid
Tio2
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:11336/29766
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/29766
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network_name_str CONICET Digital (CONICET)
spelling Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural propertiesFernández Werner, LucianaFaccio, RicardoJuan, AlfredoPardo, HelenaMontenegro, BenjamínMombrú, Álvaro W.Formic AcidTio2https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1B polymorph of titanium dioxide (TiO2(B)) appears as a metastable phase during thermal annealing of low content sodium layered titanate nanostructures obtained via the widely used hydrothermal synthesis. In addition, the computed formation energy for the TiO2(B) (0 0 1) slabs in the order of the one calculated for anatase (1 0 1) which represents one of the most stable TiO2 surfaces. This encourages the study of this polymorph which could gain prominence in TiO2 applications at the nanoscale. In a first instance ultrathin TiO2(B) sheets, parallel to crystallographic planes (0 0 1) and (1 0 0), are investigated and compared to other well know TiO2 polymorphs, such as rutile and anatase surfaces. Then the adsorption of formic acid on (0 0 1) and (1 0 0) – less stable – TiO2(B) dry ultrathin sheets was studied as the first step for further evaluation of TiO2(B) nanostructures for dye sensitized solar cells (DSSC) applications. The results show that the monodentate through the carbonyl group configuration is the most stable for (0 0 1) sheet while bidentate dissociated configuration is the most stable for (1 0 0) sheet being the computed adsorption energies 0.51 eV and 1.49 eV, respectively. The evaluated reactivity of TiO2(B) slabs is comparable with anatase and indicates that it could be a good adsorbent for common dyes used for dye sensitized solar cells purposes.Fil: Fernández Werner, Luciana. Universidad de la República; UruguayFil: Faccio, Ricardo. Universidad de la República; UruguayFil: Juan, Alfredo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Pardo, Helena. Universidad de la República; UruguayFil: Montenegro, Benjamín. Universidad de la República; UruguayFil: Mombrú, Álvaro W.. Universidad de la República; UruguayElsevier Science2013-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/29766Fernández Werner, Luciana; Faccio, Ricardo; Juan, Alfredo; Pardo, Helena; Montenegro, Benjamín; et al.; Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties; Elsevier Science; Applied Surface Science; 290; 11-2013; 180-1870169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2013.11.029info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433213021065info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:48:09Zoai:ri.conicet.gov.ar:11336/29766instacron: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 09:48:09.78CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties
title Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties
spellingShingle Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties
Fernández Werner, Luciana
Formic Acid
Tio2
title_short Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties
title_full Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties
title_fullStr Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties
title_full_unstemmed Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties
title_sort Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties
dc.creator.none.fl_str_mv Fernández Werner, Luciana
Faccio, Ricardo
Juan, Alfredo
Pardo, Helena
Montenegro, Benjamín
Mombrú, Álvaro W.
author Fernández Werner, Luciana
author_facet Fernández Werner, Luciana
Faccio, Ricardo
Juan, Alfredo
Pardo, Helena
Montenegro, Benjamín
Mombrú, Álvaro W.
author_role author
author2 Faccio, Ricardo
Juan, Alfredo
Pardo, Helena
Montenegro, Benjamín
Mombrú, Álvaro W.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Formic Acid
Tio2
topic Formic Acid
Tio2
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv B polymorph of titanium dioxide (TiO2(B)) appears as a metastable phase during thermal annealing of low content sodium layered titanate nanostructures obtained via the widely used hydrothermal synthesis. In addition, the computed formation energy for the TiO2(B) (0 0 1) slabs in the order of the one calculated for anatase (1 0 1) which represents one of the most stable TiO2 surfaces. This encourages the study of this polymorph which could gain prominence in TiO2 applications at the nanoscale. In a first instance ultrathin TiO2(B) sheets, parallel to crystallographic planes (0 0 1) and (1 0 0), are investigated and compared to other well know TiO2 polymorphs, such as rutile and anatase surfaces. Then the adsorption of formic acid on (0 0 1) and (1 0 0) – less stable – TiO2(B) dry ultrathin sheets was studied as the first step for further evaluation of TiO2(B) nanostructures for dye sensitized solar cells (DSSC) applications. The results show that the monodentate through the carbonyl group configuration is the most stable for (0 0 1) sheet while bidentate dissociated configuration is the most stable for (1 0 0) sheet being the computed adsorption energies 0.51 eV and 1.49 eV, respectively. The evaluated reactivity of TiO2(B) slabs is comparable with anatase and indicates that it could be a good adsorbent for common dyes used for dye sensitized solar cells purposes.
Fil: Fernández Werner, Luciana. Universidad de la República; Uruguay
Fil: Faccio, Ricardo. Universidad de la República; Uruguay
Fil: Juan, Alfredo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pardo, Helena. Universidad de la República; Uruguay
Fil: Montenegro, Benjamín. Universidad de la República; Uruguay
Fil: Mombrú, Álvaro W.. Universidad de la República; Uruguay
description B polymorph of titanium dioxide (TiO2(B)) appears as a metastable phase during thermal annealing of low content sodium layered titanate nanostructures obtained via the widely used hydrothermal synthesis. In addition, the computed formation energy for the TiO2(B) (0 0 1) slabs in the order of the one calculated for anatase (1 0 1) which represents one of the most stable TiO2 surfaces. This encourages the study of this polymorph which could gain prominence in TiO2 applications at the nanoscale. In a first instance ultrathin TiO2(B) sheets, parallel to crystallographic planes (0 0 1) and (1 0 0), are investigated and compared to other well know TiO2 polymorphs, such as rutile and anatase surfaces. Then the adsorption of formic acid on (0 0 1) and (1 0 0) – less stable – TiO2(B) dry ultrathin sheets was studied as the first step for further evaluation of TiO2(B) nanostructures for dye sensitized solar cells (DSSC) applications. The results show that the monodentate through the carbonyl group configuration is the most stable for (0 0 1) sheet while bidentate dissociated configuration is the most stable for (1 0 0) sheet being the computed adsorption energies 0.51 eV and 1.49 eV, respectively. The evaluated reactivity of TiO2(B) slabs is comparable with anatase and indicates that it could be a good adsorbent for common dyes used for dye sensitized solar cells purposes.
publishDate 2013
dc.date.none.fl_str_mv 2013-11
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/11336/29766
Fernández Werner, Luciana; Faccio, Ricardo; Juan, Alfredo; Pardo, Helena; Montenegro, Benjamín; et al.; Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties; Elsevier Science; Applied Surface Science; 290; 11-2013; 180-187
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/29766
identifier_str_mv Fernández Werner, Luciana; Faccio, Ricardo; Juan, Alfredo; Pardo, Helena; Montenegro, Benjamín; et al.; Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties; Elsevier Science; Applied Surface Science; 290; 11-2013; 180-187
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.2013.11.029
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433213021065
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 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 13.13397

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