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A combined computational and experimentalstudy of the [Co(bpy)3]2+/3+ complexesas one-electron outer-sphere redox couplesin dye-sensitized solar cell electrolyte media
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström. (Theoretical Chemistry programme)
University of Rome, Italy. (Centre for Hybrid and Organic Solar Energy)
University of Isfahan, Iran. (Chemistry)
University of Isfahan, Iran. (Chemistry)
2014 (English)In: PCCP, ISSN 1463-9076, Vol. 16, 11481-11491 p.Article in journal (Refereed) Published
Abstract [en]

A combined experimental and computational investigation conducted to understand the nature of the interactions between cobalt II/III redox mediators ([Co(bpy)3]2+/3+) and their impact on the performance of the corresponding dye-sensitized solar cells (DSCs) is reported. The fully optimized equilibrium structures of cobalt(II/III)-tris-bipyridine complexes in the gas phase and acetonitrile solvent are obtained by the density functional B3LYP method using LanL2DZ and 6-31G(d,p) basis sets. The harmonic vibrational frequencies, infrared intensities and Raman scattering activities of the complexes are also calculated. The scaled computational vibrational wavenumbers show very good agreement with the experimental values. Calculations of the electronic properties of the complexes are also performed at the TD-B3LYP/6-31G(p,d)[LanL2DZ] level of theory. Detailed interpretations of the infrared and Raman spectra of the complexes in different phases are reported. Detailed atomic orbital coefficients of the frontier molecular orbitals and their major contributions to electronic excitations of the complexes are also reported. These results are in good agreement with the experimental electrochemical values. Marcus diagram is derived for the electron transfer reaction Co(II) + D35+ → Co(III) + D35 using the Co–N bond length as a reaction coordinate.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2014. Vol. 16, 11481-11491 p.
National Category
Chemical Sciences
Research subject
Chemistry with specialization in Physical Chemistry
URN: urn:nbn:se:uu:diva-228146OAI: oai:DiVA.org:uu-228146DiVA: diva2:732658
Available from: 2014-07-04 Created: 2014-07-04 Last updated: 2014-07-04

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Farahani, Pooria
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