| An atomistic picture of the regeneration process in dye sensitized solar cells. | |
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MedLine Citation:
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PMID: 20207948 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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A highly efficient mechanism for the regeneration of the cis-bis(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 , and facile dissociation of and from the reduced dye are key steps in this process. In situ vibrational spectroscopy confirms the reversible binding of I(2) 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. |
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Authors:
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Florian Schiffmann; Joost Vandevondele; Jürg Hutter; Atsushi Urakawa; Ronny Wirz; Alfons Baiker |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2010-03-05 |
Journal Detail:
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Title: Proceedings of the National Academy of Sciences of the United States of America Volume: 107 ISSN: 1091-6490 ISO Abbreviation: Proc. Natl. Acad. Sci. U.S.A. Publication Date: 2010 Mar |
Date Detail:
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Created Date: 2010-03-22 Completed Date: 2010-04-22 Revised Date: 2010-09-28 |
Medline Journal Info:
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Nlm Unique ID: 7505876 Medline TA: Proc Natl Acad Sci U S A Country: United States |
Other Details:
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Languages: eng Pagination: 4830-3 Citation Subset: - |
Affiliation:
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Institute of Physical Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland. |
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