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• W2024178982 startingPage "14156" @default.
• W2024178982 abstract "We performed fully first principles quantum mechanical calculations of the ground- and excited-state properties of the [cis-(NCS)2-Ru(II)-bis(2,2‘-bipyridine-4,4‘-dicarboxylate)] dye, N719, adsorbed onto a model TiO2 nanoparticle. Our study confirms an indirect electron injection mechanism for Ru(II) dyes on TiO2 and indicates a remarkable effect of dye protonation on the electronic properties of N719-sensitized TiO2 nanoparticles. We find that two different electron injection mechanisms (adiabatic and nonadiabatic) may be present in DSSCs employing dyes carrying a different number of protons. Despite such differences, the absorption spectra corresponding to strongly and weakly coupled dye/TiO2 excited states are remarkably similar, so that a discrimination of the two electron injection regimes does not appear to be feasible based on inspection of the absorption spectra." @default.
• W2024178982 created "2016-06-24" @default.
• W2024178982 creator A5029460508 @default.
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• W2024178982 date "2007-10-26" @default.
• W2024178982 modified "2023-10-18" @default.
• W2024178982 title "Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO₂ Nanoparticles: The Role of Sensitizer Protonation" @default.
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• W2024178982 doi "https://doi.org/10.1021/ja076293e" @default.
• W2024178982 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17960934" @default.
• W2024178982 hasPublicationYear "2007" @default.
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