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- W2109094969 abstract "The performance of dye-sensitized solar cells (DSSCs) depends significantly on the adsorption geometry of the dye on the semiconductor surface. In turn, the stability and geometry of the adsorbed molecules is influenced by the chemical environment at the electrolyte/dye/TiO2 interface. To gain insight into the effect of the solvent on the adsorption geometries and electronic properties of dye-sensitized TiO2 interfaces, we carried out first-principles calculations on organic dyes and solvent (water or acetonitrile) molecules coadsorbed on the (101) surface of anatase TiO2. Solvent molecules introduce important modifications on the dye adsorption geometry with respect to the geometry calculated in vacuo. In particular, the bonding distance of the dye from the Ti anchoring atoms increases, the adsorption energy decreases, and the two C–O bonds in the carboxylic moieties become more symmetric than in vacuo. Moreover, the adsorbed solvent induces the deprotonation of the dye due to the changing the acid/base properties of the system. Analysis of the electronic structure for the dye-sensitized TiO2 structures in the presence of coadsorbed solvent molecules shows an upward shift in the TiO2 conduction band of 0.2 to 0.5 eV (0.5 to 0.8 eV) in water (acetonitrile). A similar shift is calculated for a solvent monolayer on unsensitized TiO2. The overall picture extracted from our calculations is consistent with an upshift of the conduction band in acetonitrile (2.04 eV vs SCE) relative to water (0.82 eV vs SCE, pH 7), as reported in previous studies on TiO2 flatband potential (Redmond, G.; Fitzmaurice, D. J. Phys. Chem.1993, 97, 1426–1430) and suggests a relevant role of the solvent in determining the dye–semiconductor interaction and electronic coupling." @default.
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- W2109094969 date "2012-02-23" @default.
- W2109094969 modified "2023-09-23" @default.
- W2109094969 title "Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO<sub>2</sub>: A First-Principles Investigation" @default.
- W2109094969 cites W1896289247 @default.
- W2109094969 cites W1966060881 @default.
- W2109094969 cites W1970096300 @default.
- W2109094969 cites W1971779604 @default.
- W2109094969 cites W1973237179 @default.
- W2109094969 cites W1973513120 @default.
- W2109094969 cites W1976068374 @default.
- W2109094969 cites W1976140311 @default.
- W2109094969 cites W1976140591 @default.
- W2109094969 cites W1980216394 @default.
- W2109094969 cites W1980222944 @default.
- W2109094969 cites W1981368803 @default.
- W2109094969 cites W1983381324 @default.
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- W2109094969 cites W1986830809 @default.
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- W2109094969 cites W1991739273 @default.
- W2109094969 cites W1991980035 @default.
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- W2109094969 doi "https://doi.org/10.1021/jp209420h" @default.
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