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dc.contributor.author
Ronchi, Costanza
dc.contributor.author
Soria, Federico Ariel
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dc.contributor.author
Ferraro, Lorenzo
dc.contributor.author
Botti, Silvana
dc.contributor.author
Di Valentin, Cristiana
dc.date.available
2021-10-05T19:35:38Z
dc.date.issued
2021-03
dc.identifier.citation
Ronchi, Costanza; Soria, Federico Ariel; Ferraro, Lorenzo; Botti, Silvana; Di Valentin, Cristiana; Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations; Elsevier Ltd; Materials Today Energy; 19; 3-2021; 1-32
dc.identifier.uri
http://hdl.handle.net/11336/142752
dc.description.abstract
Donor-modified TiO2 nanoparticles are interesting hybrid systems shifting the absorption edge of this semiconductor from the ultra-violet to the visible or infrared light spectrum, which is a benefit for several applications ranging from photochemistry, photocatalysis, photovoltaics, or photodynamic therapy. Here, we investigate the absorption properties of two catechol-like molecules, that is, dopamine and DOPAC ligands, when anchored to a spherical anatase TiO2 nanoparticle of realistic size (2.2 nm), by means of time-dependent density functional theory calculations. By the differential absorbance spectra with the bare nanoparticle, we show how it is possible to determine the injection mechanism. Since new low-energy absorption peaks are observed, we infer a direct charge transfer injection, which, unexpectedly, does not involve the lowest energy conduction band states. We also find that the more perpendicular the molecular benzene ring is to the surface, the more intense is the absorption, which suggests aiming at high molecular packing in the synthesis. Through a comparative investigation with a flat TiO2 surface model, we unravel both the curvature and coverage effects.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Ltd
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CHARGE TRANSFER
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DONOR-MODIFIED NANOPARTICLES
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EXCITATIONS
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FIRST-PRINCIPLES CALCULATIONS
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OPTICAL ABSORPTION SPECTRA
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
Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-09-06T16:42:22Z
dc.identifier.eissn
2468-6069
dc.journal.volume
19
dc.journal.pagination
1-32
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Ronchi, Costanza. Università Di Milano Bicocca; Italia. Universitat Jena; Alemania
dc.description.fil
Fil: Soria, Federico Ariel. Università Di Milano Bicocca; Italia. 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: Ferraro, Lorenzo. Università Di Milano Bicocca; Italia
dc.description.fil
Fil: Botti, Silvana. Friedrich Schiller University Jena; Alemania
dc.description.fil
Fil: Di Valentin, Cristiana. Università Di Milano Bicocca; Italia
dc.journal.title
Materials Today Energy
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S2468606920301908
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.mtener.2020.100571
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