DFT study of binding and electron transfer from penicillin to a TiO2 nanocluster: Applications to photocatalytic degradation

We report results of density functional theory calculations on penicillin G and penicillin V adsorbed on a TiO₂ nanoclusters, in order to study its photocatalytic degradation under ultraviolet and visible light irradiation. We analyze the absorption spectrum of the free and adsorbed penicillin, the binding configurations, and the likelihood of the charge-transfer to the substrate.