Effective removal of cationic dye on activated carbon made from cactus fruit peels: a combined experimental and theoretical study.

This article investigates experimentally and theoretically the adsorption of Basic Red 46 cationic dye (BR46) using activated carbon generated from cactus fruit peels (ACCFP). The prepared adsorbent was characterized by different analytical tools showing a good surface for the uptake of pollutants. A maximum batch adsorption capacity of 806.38 mg g-1 was achieved at optimal conditions. The Freundlich model best represented the equilibrium data, although the pseudo-second-order kinetic model best described the adsorption kinetics. The thermodynamic studies demonstrated that the adsorption process was spontaneous (ΔG° < 0) and endothermic (ΔH° = 32.512 kJ mol-1). DFT descriptors were combined with COSMO-RS and AIM theory to provide a complete picture of the adsorbate/adsorbent system and its molecular interactions. Last, the ACCFP was regenerable up to four times, emphasizing the idea of using it as an adsorbent to treat textile wastewaters.