1. Does the nanoparticle structure (amorphous, crystalline or a larger structure) interfere in the absorption spectrum of the photosensitive dye?
2. Is the spectrum affected by the TiO2 structure and the specific anchorage location of the dye?
3. How should the oxidized dye restoration process occur, in this situation in which
we treat the nanoparticle system, deprotonated dye anchored to the nanoparticle, solvent medium and iodide?
4. The TiO 2 nanoparticle used in the simulations is composed of 14 titanium and 28 oxygen. Analyzing the nanoparticle + dye configurations coming from the simulations, in a total of around 45,800 configurations, we looked for interactions of the type Ti → O, Ti → N and O → H.
5. Summarizing, of the total configurations analyzed, we found around 58% of
the Ti → O interactions, 22% of the O → H type and 8% of the Ti → N type.