Theoretical study of nickel-doped zinc oxide interaction with methylene blue and methyl orange using DFT methods

Abstract

Abstract In this research, the adsorption of methylene blue (MB) and methyl orange (MO) on ZnO and nickel-doped ZnO (Ni-ZnO) clusters was investigated through the density functional theory (DFT). The study included the interaction with ionized MB, neutral MB, ionized MO and neutral MO. In the case of Ni-doped ZnO, the two probabilities of nickel multiplicities (1 and 3) have been included in the investigation. The interaction between water and ZnO cluster as well as water with Ni-ZnO multiplicity 1 and multiplicity 3 was also studied. The results showed that nickel doping can decrease the bandgap 25.38% which is promising to shift the UV source to the visible range in the photocatalytic process. For photocatalyst application it will bring the more benefit because it requires the lower energy. Moreover, the nickel doped induce the dye adsorp stronger when the dye attached to dircetly the zinc ion. This guide to design the N-doped ZnO photocatalyst with no nickel atoms on the surface of the photocatalyst.