The adsorption of catechol and isonicotinic acid on the TiO2 anatase (101) and rutile (110) surfaces has been studied by means of first-principles molecular dynamics simulations and time-dependent density functional calculations. Our results show that thermal fluctuations induce changes in the position of the molecular levels around the TiO2 valence band edge. For the anatase (101) surface, the alignment of the molecular levels with the TiO2 valence band edge has a significant effect on the absorption spectrum. For rutile (110), instead, the adsorption of catechol and isonicotinic acid induces only a minor sensitization. The sensitization of anatase (101) by catechol and isonicotinic acid can be enhanced by increasing the hybridization between the adsorbed dye and TiO2 states.

Lin, H., Fratesi, G., Selcuk, S., Brivio, G., Selloni, A. (2016). Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO2: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces. JOURNAL OF PHYSICAL CHEMISTRY. C, 120(7), 3899-3905 [10.1021/acs.jpcc.5b11885].

Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO2: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces

LIN, HE
;
BRIVIO, GIANPAOLO
Penultimo
;
2016

Abstract

The adsorption of catechol and isonicotinic acid on the TiO2 anatase (101) and rutile (110) surfaces has been studied by means of first-principles molecular dynamics simulations and time-dependent density functional calculations. Our results show that thermal fluctuations induce changes in the position of the molecular levels around the TiO2 valence band edge. For the anatase (101) surface, the alignment of the molecular levels with the TiO2 valence band edge has a significant effect on the absorption spectrum. For rutile (110), instead, the adsorption of catechol and isonicotinic acid induces only a minor sensitization. The sensitization of anatase (101) by catechol and isonicotinic acid can be enhanced by increasing the hybridization between the adsorbed dye and TiO2 states.
Articolo in rivista - Articolo scientifico
thermal fluctuation, absorption spectrum, anatase, rutile
English
3899
3905
7
Lin, H., Fratesi, G., Selcuk, S., Brivio, G., Selloni, A. (2016). Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO2: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces. JOURNAL OF PHYSICAL CHEMISTRY. C, 120(7), 3899-3905 [10.1021/acs.jpcc.5b11885].
Lin, H; Fratesi, G; Selcuk, S; Brivio, G; Selloni, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/104149
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