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• W2008881953 abstract "We report results of density functional theory (DFT) calculations of a metal-free dye, 5-(4-sulfophenylazo)salicylic acid disodium salt, known as Mordant Yellow 10 (MY-10), used as sensitizer for TiO 2 dye-sensitized solar cells (DSSCs). Given the need to better understand the behavior of the dyes adsorbed on the TiO 2 nanoparticle, we studied various single and double deprotonated forms of the dye bound to a TiO 2 cluster, taking advantage of the presence of the carboxyl, hydroxyl, and sulfonic groups as possible anchors. We discuss various binding configurations to the TiO 2 substrate and the charge transfer from the pigment to the oxide by means of DFT calculations. In agreement with other reports, we find that the carboxyl group tends to bind in bidentate bridging configurations. The salicylate uses both the carboxyl and hydroxyl substituent groups for either a tridentate binding to adjacent Ti(IV) ions or a bidentate Ti-O binding together with an O-H-O binding, due to the rotation of the carboxyl group out of the plane of the dye. The sulfonic group prefers a tridentate binding. We analyze the propensity for electron transfer of the various dyes and find that for MY-10, as a function of the anchor group, the DSSC performance decreases in the order hydroxyl + carboxyl > carboxyl > sulfonate." @default.
• W2008881953 created "2016-06-24" @default.
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• W2008881953 date "2013-01-01" @default.
• W2008881953 modified "2023-10-15" @default.
• W2008881953 title "DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster" @default.
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• W2008881953 doi "https://doi.org/10.1155/2013/893850" @default.
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