Photoanode Applications of Polyene-Diphenylaniline Dyes Molecules Adsorbed on TiO<sub>2</sub> Brookite Cluster
<p id="p1">TiO<sub>2</sub> has excellent photoelectrochemical properties, which makes its suitable for photoanode applications. TiO<sub>2</sub> is widely utilized as semiconductor for dye-sensitized photoanode owing to its excellent stability and availability. The brookite polymorph of TiO<sub>2</su...
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| Autores principales: | , , , , |
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| Formato: | Capítulo de libro |
| Lenguaje: | inglés |
| Publicado: |
IntechOpen
2024
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| Materias: | |
| Acceso en línea: | https://www.intechopen.com/chapters/1186549 |
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| Sumario: | <p id="p1">TiO<sub>2</sub> has excellent photoelectrochemical properties, which makes its suitable for photoanode applications. TiO<sub>2</sub> is widely utilized as semiconductor for dye-sensitized photoanode owing to its excellent stability and availability. The brookite polymorph of TiO<sub>2</sub> has been suggested to demonstrate better photocatalytic properties. In this work, we studied the adsorption of polyenediphenyl-aniline dyes on (TiO<sub>2</sub>) <sub>n = 8, 68</sub> brookite clusters using density functional theory (DFT). We report our results on the UV–Vis absorption spectra of the dyes and dyes adsorbed on TiO<sub>2</sub> clusters, adsorption energies of the dyes adsorbed on TiO<sub>2</sub> clusters, electronic density of states and projected electronic density of states of the dyes adsorbed on TiO<sub>2</sub> complex, and electron density of the main molecular orbitals involved in photoexcitation for dye-sensitized solar cells application. The calculated adsorption energies of D5@(TiO<sub>2</sub>)<sub>68</sub>, D7@(TiO<sub>2</sub>)<sub>68</sub>, D9@(TiO<sub>2</sub>)<sub>68</sub>, and D11@(TiO<sub>2</sub>)<sub>68</sub> are 4.84, 4.78, 4.66 and 4.92 eV, respectively. The results of the adsorption energies are in the order D11@(TiO<sub>2</sub>)<sub>8</sub> > D9@(TiO<sub>2</sub>)<sub>8</sub> > D7@(TiO<sub>2</sub>)<sub>8</sub> > D5@(TiO<sub>2</sub>)<sub>8</sub> and D11@ (TiO<sub>2</sub>)<sub>68</sub> > D5@ (TiO<sub>2</sub>)<sub>68</sub> > D7@ (TiO<sub>2</sub>)<sub>68</sub> > D9@ (TiO<sub>2</sub>)<sub>68</sub>. This implies that D11 dye molecule reacts more strongly with (TiO<sub>2</sub>)<sub>8</sub> and (TiO<sub>2</sub>)<sub>68</sub> brookite clusters than the other corresponding dye molecules.</p> |
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| ISBN: | 978-0-85466-881-6 |
| DOI: | 10.5772/intechopen.1005450 |