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Theoretical evidence of multiple dye regeneration mechanisms in dye-sensitized solar cells
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Liu, Tao and Troisi, Alessandro (2013) Theoretical evidence of multiple dye regeneration mechanisms in dye-sensitized solar cells. Chemical Physics Letters, Volume 570 . pp. 159-162. doi:10.1016/j.cplett.2013.03.071 ISSN 0009-2614.
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Official URL: http://dx.doi.org/10.1016/j.cplett.2013.03.071
Abstract
The multiple regeneration mechanisms in dye-sensitized solar cells (DSSC), with N3 (Ru(dcbpy)2(NCS)2) as dye and Iā/I3ā as redox shuttle, have been studied by DFT methods. Our results show that different reaction pathways are possible within the same dye and the actual mechanism is controlled by the initial geometry of the dyeI complex. By considering the rapid interconversion between different N3I geometries, the reaction mechanism where N3I dissociates into neutral dye and Iradical dot radical is preferred to the mechanism where N3I reacts with a second iodide.
Item Type: | Journal Article | ||||||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||
Journal or Publication Title: | Chemical Physics Letters | ||||||||||
Publisher: | Elsevier BV | ||||||||||
ISSN: | 0009-2614 | ||||||||||
Official Date: | 10 May 2013 | ||||||||||
Dates: |
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Volume: | Volume 570 | ||||||||||
Page Range: | pp. 159-162 | ||||||||||
DOI: | 10.1016/j.cplett.2013.03.071 | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Restricted or Subscription Access |
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