V۲O۵/ZnO/Pd nanocomposites: preparation, characterization and studying the photocatalytic activity against malachite green

A novel porous Vanadium pentoxide\Zinc Oxide\Palladium ternary nanocomposite (V۲O۵\ZnO\Pd) was synthesized by photoreduction method. Many techniques were used to characterize the prepared nanocomposite. XRD chart shows The composite contains two crystal phases of pure zinc oxide and vanadium pentoxide , first one related to orthorhombic structured of V۲O۵ and the other is identified to hexagonal structure of ZnO, indicating.Transmission electron microscopy (TEM) and field emission scanning electron microscopy were used to examine the morphology. The results suggest that V۲O۵/ZnO/Pd nanocomposite has the ability to remove organic contaminants from wastewater and soil pollution treatments. Finally, the nanocomposite ۹۶% efficiency of the photo degradation of dye after ۱۰۰ min under visible light. The ground-state structures were optimized using density functional theory (DFT), with equilibrium geometries and frontier molecular orbital surfaces, including the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), determined accordingly. The stability of the ground-state structures was corroborated by a frequency analysis carried out at the same computational level, which verified the lack of imaginary frequencies. The excitation energies of the singlet states were computed based on the optimized ground-state geometries using time-dependent density functional theory (TD-DFT),utilizing the identical functional and foundational set. Along with their configuration interaction descriptions and oscillator strengths, this method yielded the permitted vertical electronic excitation energy, which correlate to absorption energies in the UV/Vis spectral range.

کلیدواژه ها:

Ternary nanocomposite ، photocatalyst ، ZnO and Malachite green dye