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A combined computational and experimental study of the [Co(bpy)3]2+/3+ complexesas one-electron outer-sphere redox couplesin dye-sensitized solar cell electrolyte media
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-8453-5664
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2014 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, p. 11481-11491Article in journal (Refereed) Published
Abstract [en]

A combined experimental and computational investigation conducted to understand the nature of theinteractions between cobalt II/III redox mediators ([Co(bpy)3]2+/3+) and their impact on the performanceof the corresponding dye-sensitized solar cells (DSCs) is reported. The fully optimized equilibriumstructures of cobalt(II/III)-tris-bipyridine complexes in the gas phase and acetonitrile solvent are obtainedby the density functional B3LYP method using LanL2DZ and 6-31G(d,p) basis sets. The harmonicvibrational frequencies, infrared intensities and Raman scattering activities of the complexes are alsocalculated. The scaled computational vibrational wavenumbers show very good agreement with theexperimental values. Calculations of the electronic properties of the complexes are also performed atthe TD-B3LYP/6-31G(p,d)[LanL2DZ] level of theory. Detailed interpretations of the infrared and Ramanspectra of the complexes in different phases are reported. Detailed atomic orbital coefficients of thefrontier molecular orbitals and their major contributions to electronic excitations of the complexes arealso 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 theCo–N bond length as a reaction coordinate.

Place, publisher, year, edition, pages
2014. Vol. 16, p. 11481-11491
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-215151DOI: 10.1039/c3cp55034fISI: 000336796800046Scopus ID: 2-s2.0-84901251401OAI: oai:DiVA.org:kth-215151DiVA, id: diva2:1146656
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QC 20171004

Available from: 2017-10-03 Created: 2017-10-03 Last updated: 2017-10-04Bibliographically approved

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Farahani, Pooria

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