Facile Hydrothermal Synthesis of Cd Doped MoS2 Nanomaterials for Degradation of Organic Pollutants: Correlation Between Experimental and COMSOL Simulation

The novel Cd doped MoS2 nanoparticles were synthesized through hydrothermal method using urea surfactant. The crystal structure and morphological analysis of synthesized materials were studied by X-ray diffraction (XRD) and scanning electron microscope (SEM). Optical properties of prepared samples were observed through ultraviolet visible (UV-Vis) spectroscopy while recombination time of photo generated charge carriers was measured using photoluminescence (PL) spectroscopy. Functional groups present in fabricated MoS2 nanostructures were examined with the help of Fourier transform infrared (FTIR) spectra. Photocatalytic efficiency of Cd doped MoS2 nanosheets was evaluated through degradation of methylene blue and rhodamine B dyes in aqueous medium under visible light irradiation for 180 min. The stabilities and scavenger effect of prepared MoS2 nanoparticles were also observed in 05 cycles of repeated experiments and using different scavenger materials. Moreover, theoretical modeling was also designed on the basis of experimental conditions in COMSOL 5.3a software version to calculate the rate constants for 2D models of MoS2 and found negligible difference in experimental values due to symmetry, asymmetric boundaries of built model. Experimental values of rate constant for MB is maximum (0.00551/min) as compared to RhB dye which possessing 0.00548/min. It was also found that 5% Cd doped MoS2 nanosheets were optimal materials among all other prepared samples having 96% and 94% photocatalytic efficiency for MB and rhodamine B dyes respectively which is associated with lowest band gap and recombination time.