An Experimental and Theoretical Study on the Structure and Photoactivity of XFe2O4 (X = Mn, Fe, Ni, Co, and Zn) Structures

XFe2O4 magnetic nanoparticles (X = Mn, Fe, Co, Ni, and Zn) were prepared by using two methods: coprecipitation and hydrothermal. The synthesized nanoparticles were compared according to the separation in an external magnetic field and finally, the hydrothermal method was specified as a better synthesis method. The magnetic nanoparticles were characterized by physico-chemical analysis methods such as Vibrating Sample Magnetometer (VSM), X-ray diffraction (XRD), Fourier Transform Infrared spectroscopy (FTIR), nitrogen adsorption-adsorption isotherm and Transmission Electron Microscopy (TEM). Magnetic properties of synthesized nanoparticles were studied by ab-initio theoretical methods to confirm and compare with the experimental results. According to the VSM analysis, all of magnetic nanoparticles had good magnetization while CoFe2O4 nanoparticles showed the ferromagnetic behavior. The magnetic properties of XFe2O4 configurations were studied using Density Functional Theory ab-initio method. The theoretical results were consistent with experimental magnetizations in the absence of external field. Finally, the photo-catalytic behavior of prepared samples was investigated in the presence of oxone as an accelerated agent for degradation of an azo dye.