Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(lI)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation.

The article focuses on the study about the role of sensitized protonation, which involves time-dependent density functional theory investigations on the excited states of ruthenium(II)-dye-sensitized titanium dioxide nanoparticles. The study confirms an injection mechanism for ruthenium(II) dyes on titanium dioxide mediated by the dye excited states and indicates a remarkable effect of dye protonation on the electronic properties of N719-sensitized titanium dioxide nanoparticles.