Time-dependent density functional theory investigations on the excited states of Ru(II)-dye-sensitized TiO2 nanoparticles: The role of sensitizer protonation

Filippo De Angelis, Simona Fantacci, Annabella Selloni, Mohammad K. Nazeeruddin, Michael Grätzel

Research output: Contribution to journalArticle

212 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)14156-14157
Number of pages2
JournalJournal of the American Chemical Society
Volume129
Issue number46
DOIs
StatePublished - Nov 21 2007

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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