Experimental and Theoretical Study of Enhanced Photocatalytic Activity of Mg-Doped ZnO NPs and ZnO/rGO Nanocomposites.

A systematic experimental and theoretical study of the origin of the enhanced photocatalytic performance of Mg-doped ZnO nanoparticles (NPs) and Mg-doped ZnO/reduced graphene oxide (rGO) nanocomposites has been performed. In addition to Mg, Cd was chosen as a doping material for the bandgap engineering of ZnO NPs, and its effects were compared with that of Mg in the photocatalytic performance of ZnO nanostructures. The experimental results revealed that Mg, as a doping material, recognizably ameliorates the photocatalytic performance of ZnO NPs and ZnO/graphene nanocomposites. Transmission electron microscopy (TEM) images showed that the Mg-doped and Cd-doped ZnO NPs had the same size. The optical properties of the samples indicated that Cd narrowed the bandgap, whereas Mg widened the bandgap of the ZnO NPs and the oxygen vacancy concentration was similar for both samples. Based on the experimental results, the narrowing of the bandgap, the particle size, and the oxygen vacancy did not enhance the photocatalytic performance. However, Brunauer-Emmett-Teller (BET) and Barret-Joyner-Halenda (BJH) models showed that Mg caused increased textural properties of the samples, whereas rGO played an opposite role. A theoretical study, conducted by using DFT methods, showed that the improvement in the photocatalytic performance of Mg-doped ZnO NPs was due to a higher electron transfer from the Mg-doped ZnO NPs to the dye molecules compared with pristine ZnO and Cd-doped ZnO NPs. Moreover, according to the experimental results, along with Mg, graphene also played an important role in the photocatalytic performance of ZnO.