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Issue 33, 2011
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Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell

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Abstract

The iodide/triiodide redox couple plays a unique role in the dye-sensitized solar cell (DSSC). It is a necessary and unique part of every highly efficient DSSC published to date; alternative redox couples do not perform nearly as well. Hence, a detailed molecular-level understanding of its function is desirable. A density-functional theory (DFT) study has been carried out on the kinetic and thermodynamic aspects of the dye regeneration mechanism involving the iodide/triiodide redox couple and the prototypical N3 dye in the DSSC. The intermediate complexes between the oxidized dye and iodide have been identified. These are outer-sphere complexes of the general formula [dye+⋯I]. Solvent effects are seen to play a critical role in the thermodynamics, whereas relativistic spin–orbit effects are less important. Both the kinetic and thermodynamic data reveal that the formation of complexes between [dye+⋯I] and I is the rate limiting step for the overall dye regeneration process. The regeneration of the neutral dye proceeds with the liberation of I2; processes involving atomic iodine or I are inferior, both from thermodynamic and kinetic considerations. The overall dye regeneration reaction is an exothermic process.

Graphical abstract: Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell

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Article information


Submitted
13 Apr 2011
Accepted
15 Jun 2011
First published
20 Jul 2011

Phys. Chem. Chem. Phys., 2011,13, 15148-15157
Article type
Paper

Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell

A. M. Asaduzzaman and G. Schreckenbach, Phys. Chem. Chem. Phys., 2011, 13, 15148
DOI: 10.1039/C1CP21168D

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