The controlled synthesis and DFT investigation of novel (0D)–(3D) ZnS/SiO<sub>2</sub> heterostructures for photocatalytic applications
Mohamed Fathi Sanad, Ahmed Esmail Shalan, M.A. Ahmed, M. F. Abdel-Messih
Abstract
, which effectively increases the number of active sites and improves the photocatalytic activity of the prepared material. The measured bandgap energies were compared with the theoretical values obtained using the density functional theory (DFT) method, and the values were found to be very similar, with a low error percentage. In the case of a high ZnS content (greater than 15%), active site blocking occurred, and the removal rate dropped below 50%. The obtained results indicate that the photocatalytic data are in good agreement with the experimental characterization results for the prepared materials, including the BET and XRD results, confirming a close association between the photocatalytic activity and the surface area of the fabricated photocatalyst.