“…While, however, computational modelling has played a prominent role in the development of the DSC technology, the understanding of the interfacial processes in DSPEC is still at its infancy, especially for what concerns the electron and hole transfer phenomena, which are central to efficient device functioning. Most of the published computational modeling works so far are, indeed, focused on the characterization of the water oxidation/proton reduction reaction mechanisms, [57,[101][102][103][104] with only a few studies reporting the interaction between the catalysts, dyes, and semiconductors [67,68,71,72].…”