Experimental exploration and DFT analysis of the kinetics and mechanism of malachite green photodegradation catalyzed by polyaniline-copper oxide nanocomposite.

CONTEXT AND RESULTS

A nanocomposite photocatalyst consisting of polyaniline (PANI) and copper oxide (CuO) was successfully synthesized through an in-situ polymerization approach using aniline as the precursor. The synthesized nanocomposite was characterized using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), UV-visible spectroscopy (UV-Vis), determination of the point of zero charge (pHPZC), and scanning electron microscopy (SEM). The photocatalytic efficiency of the PANI-CuO nanocomposite was evaluated in the context of photodegrading Malachite Green (MG) dye under visible light. Malachite Green, a synthetic dye commonly used in the textile and aquaculture industries, is a significant contaminant due to its toxic, mutagenic, and carcinogenic properties, making its removal from water resources crucial for environmental and human health. Distilled water artificially contaminated with MG dye was used as the medium for testing. The parameters influencing the photodegradation efficiency were comprehensively investigated. These parameters included catalyst dosage, reaction time, initial dye concentration, and pH. The results of this study indicate that the degradation efficiency of MG dye displayed an upward trend with time, catalyst dosage, and pH while exhibiting a converse relationship with the initial dye concentration. A degradation rate of 97% was achieved with an initial concentration of 20 mg L, employing a catalyst dose of 1.6 g L at pH 6 for a reaction time of 180 min. Furthermore, the reusability of the catalyst was assessed, revealing consistent performance over five consecutive cycles.

COMPUTATIONAL AND THEORETICAL TECHNIQUES

Density functional theory (DFT) was employed to optimize the structures of PANI, PANI-CuO, and their respective complexes formed through dye interaction, employing Gaussian software. These calculations employed the B3LYP/6-311G +  + (d,p) basis set in an aqueous environment with water serving as the solvent. The kinetics of Malachite Green degradation were analyzed using both first and second-order kinetic models.