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An atomistic picture of the regeneration process in dye sensitized solar cells

Schiffmann, Florian ORCID: 0000-0002-1355-8084, VandeVondele, J, Hutter, J, Urakawa, A, Wirz, R and Baiker, A (2010) An atomistic picture of the regeneration process in dye sensitized solar cells. Proceedings of the National Academy of Sciences of the United States of America, 107 (11). 4830 - 4833. ISSN 0027-8424

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A highly efficient mechanism for the regeneration of the cisbis( isothiocyanato)bis(2,2′-bipyridyl-4,4′-dicarboxylato)-ruthenium (II) sensitizing dye (N3) by I- in acetonitrile has been identified by using molecular dynamics simulation based on density functional theory. Barrier-free complex formation of the oxidized dye with both I- and I -2 , and facile dissociation of I-2 and I-3 from the reduced dye are key steps in this process. In situ vibrational spectroscopy confirms the reversible binding of I2 to the thiocyanate group. Additionally, simulations of the electrolyte near the interface suggest that acetonitrile is able to cover the (101) surface of anatase with a passivating layer that inhibits direct contact of the redox mediator with the oxide, and that the solvent structure specifically enhances the concentration of I- at a distance which further favors rapid dye regeneration.

Item Type: Article
Uncontrolled Keywords: density functional theory; molecular dynamics simulations; photovoltaics; solid/liquid interfaces; statistical mechanics
Subjects: Current > FOR Classification > 0306 Physical Chemistry (incl. Structural)
Historical > Faculty/School/Research Centre/Department > College of Business
Current > Division/Research > Centre of Policy Studies (CoPS)
Depositing User: Symplectic Elements
Date Deposited: 03 Apr 2017 01:08
Last Modified: 05 May 2017 05:42
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Citations in Scopus: 79 - View on Scopus

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