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dc.contributor.author
Soria, Federico Ariel
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dc.contributor.author
Daldossi, Chiara
dc.contributor.author
Di Valentin, Cristiana
dc.date.available
2023-11-08T15:21:03Z
dc.date.issued
2022-08
dc.identifier.citation
Soria, Federico Ariel; Daldossi, Chiara; Di Valentin, Cristiana; Tuning the electron injection mechanism by changing the adsorption mode: the case study of Alizarin on TiO2; Elsevier Science; Materials Today Energy; 28; 8-2022; 1-13
dc.identifier.issn
2468-6069
dc.identifier.uri
http://hdl.handle.net/11336/217475
dc.description.abstract
Functionalized titanium dioxide (TiO2) nanoparticles (NPs) with intense fluorescent dyes are a promising tool for several technological applications ranging from photochemistry, photocatalysis, photovoltaics, photodynamic therapy, or bioimaging. Here, we present the case study of Alizarin adsorption on TiO2 NPs of different shapes and increasing size up to 2.2 nm (700 atoms), by means of density functional theory calculations. We find that Alizarin can bind in three different ways, depending on the number and the type of bonds between Alizarin and TiO2: ‘tridented’, ‘bidented’, and ‘chelated’. Next, we investigate the optical properties of these systems by time-dependent density functional theory calculations. Based on the absorption spectra and the Kohn–Sham orbitals analysis, we discovered that the mechanism of electron injection depends on the Alizarin binding mode to the TiO2 surface. While for bidented and chelated adsorption modes, a direct charge transfer is observed; for the tridented one, an indirect mechanism governs the charge transfer process following the excitation. Our results are in good agreement with existing experimental data and suggest that by tailoring the shape of the TiO2 NPs and, thus, determining the type of undercoordinated Ti atoms prevalently exposed at the surface, it is possible to control the predominant injection mechanism.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ALIZARIN DYE
dc.subject
CHARGE TRANSFER MECHANISM
dc.subject
SIMULATED ABSORPTION SPECTRA
dc.subject
TDDFT
dc.subject
TIO2 NANOPARTICLES
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Tuning the electron injection mechanism by changing the adsorption mode: the case study of Alizarin on TiO2
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-11-07T14:29:07Z
dc.journal.volume
28
dc.journal.pagination
1-13
dc.journal.pais
Países Bajos
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dc.description.fil
Fil: Soria, Federico Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Daldossi, Chiara. Università degli Studi di Milano; Italia
dc.description.fil
Fil: Di Valentin, Cristiana. Università degli Studi di Milano; Italia
dc.journal.title
Materials Today Energy
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.mtener.2022.101085
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