Computational Photocatalysis and Photoelectrochemistry


Light interaction with semiconducting oxides, such as TiO​2,​ is investigated in terms of energy (excitons) and charge (electrons and holes) carriers life path.

The attention is focused, first, on their formation, separation, recombination, self-trapping processes, and, secondly, on their transfer to molecular species adsorbed on the oxide surface, being potential electron and hole scavengers. Subsequent reaction steps, leading to the conversion or decomposition of adsorbates, are also investigated to determine the detailed reaction path to final products.