Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis

Understanding the relationship between structural properties and the character of the charged carriers in photoactive TiO2 nanoparticles is fundamental to improving their photocatalytic activity. Transient absorption spectroscopy (TAS) is often used to explore the character of the charge carriers, b...

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Autores: Morales García, Ángel, Valero Montero, Rosendo, Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2020
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/171068
Acceso en línea:https://hdl.handle.net/2445/171068
Access Level:acceso abierto
Palabra clave:Nanopartícules
Fotocatàlisi
Diòxid de titani
Nanoparticles
Photocatalysis
Titanium dioxide
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spelling Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysisMorales García, ÁngelValero Montero, RosendoIllas i Riera, FrancescNanopartículesFotocatàlisiDiòxid de titaniNanoparticlesPhotocatalysisTitanium dioxideUnderstanding the relationship between structural properties and the character of the charged carriers in photoactive TiO2 nanoparticles is fundamental to improving their photocatalytic activity. Transient absorption spectroscopy (TAS) is often used to explore the character of the charge carriers, but carrying out experiments on well-defined nanoparticles with a given morphology and selected size is extremely difficult. Here, hybrid time-dependent density functional theory based calculations carried out for realistic TiO2 nanoparticles (NPs) with bipyramidal, truncated, and spherical morphologies reveal that the electron-trapped carriers are quite sensitive to the NP morphology. In particular, these carriers are shallowly trapped in faceted NPs whereas they are deeply trapped in those exhibiting a spherical morphology. In addition, the simulated absorption spectra can be compared directly to experimental ones obtained by TAS, thus allowing additional information to be provided regarding the morphology of the TiO2 NPs in a given sample. Note that although the present study focuses on TiO2 nanoparticles, it can be easily extended to other photoactive materials such as ZnO or WO3 NPs thus allowing the extraction of information regarding the relationship between the NP morphology and the nature of the low-lying excited states.American Chemical Society2020202120202020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion6 p.application/pdfhttps://hdl.handle.net/2445/171068Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1021/acs.jpcc.0c02946Journal of Physical Chemistry C, 2020, vol. 124, num. 22, p. 11819-11824https://doi.org/10.1021/acs.jpcc.0c02946(c) American Chemical Society , 2020info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1710682026-05-29T05:05:01Z
dc.title.none.fl_str_mv Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
title Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
spellingShingle Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
Morales García, Ángel
Nanopartícules
Fotocatàlisi
Diòxid de titani
Nanoparticles
Photocatalysis
Titanium dioxide
title_short Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
title_full Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
title_fullStr Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
title_full_unstemmed Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
title_sort Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis
dc.creator.none.fl_str_mv Morales García, Ángel
Valero Montero, Rosendo
Illas i Riera, Francesc
author Morales García, Ángel
author_facet Morales García, Ángel
Valero Montero, Rosendo
Illas i Riera, Francesc
author_role author
author2 Valero Montero, Rosendo
Illas i Riera, Francesc
author2_role author
author
dc.subject.none.fl_str_mv Nanopartícules
Fotocatàlisi
Diòxid de titani
Nanoparticles
Photocatalysis
Titanium dioxide
topic Nanopartícules
Fotocatàlisi
Diòxid de titani
Nanoparticles
Photocatalysis
Titanium dioxide
description Understanding the relationship between structural properties and the character of the charged carriers in photoactive TiO2 nanoparticles is fundamental to improving their photocatalytic activity. Transient absorption spectroscopy (TAS) is often used to explore the character of the charge carriers, but carrying out experiments on well-defined nanoparticles with a given morphology and selected size is extremely difficult. Here, hybrid time-dependent density functional theory based calculations carried out for realistic TiO2 nanoparticles (NPs) with bipyramidal, truncated, and spherical morphologies reveal that the electron-trapped carriers are quite sensitive to the NP morphology. In particular, these carriers are shallowly trapped in faceted NPs whereas they are deeply trapped in those exhibiting a spherical morphology. In addition, the simulated absorption spectra can be compared directly to experimental ones obtained by TAS, thus allowing additional information to be provided regarding the morphology of the TiO2 NPs in a given sample. Note that although the present study focuses on TiO2 nanoparticles, it can be easily extended to other photoactive materials such as ZnO or WO3 NPs thus allowing the extraction of information regarding the relationship between the NP morphology and the nature of the low-lying excited states.
publishDate 2020
dc.date.none.fl_str_mv 2020
2020
2020
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/171068
url https://hdl.handle.net/2445/171068
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpcc.0c02946
Journal of Physical Chemistry C, 2020, vol. 124, num. 22, p. 11819-11824
https://doi.org/10.1021/acs.jpcc.0c02946
dc.rights.none.fl_str_mv (c) American Chemical Society , 2020
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society , 2020
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 6 p.
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.811543

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