DFT study of binding and electron transfer from colorless aromatic pollutants to a TiO2 nanocluster: Application to photocatalytic degradation under visible light irradiation

We report results of density functional theory (DFT) calculations on some colorless aromatic systems adsorbed on a TiO2 nanocluster, in order to explain experimental results regarding the photocatalytic degradation of these pollutants under visible light irradiation. Based on our modeling, we are able to clarify why transparent pollutants can degrade under… CONTINUE READING