Preparation and characterization of a novel deacetylated chitin @perlite/hydroxyapatite composite for effective adsorption of uranyl ions from aqueous solution: Experimental and DFT modeling studies

Abstract

In this study, a novel ternary composite was synthesized and characterized for removal of uranyl from solutions. Comprehensive structural characterization was performed using various analyses to elucidate the properties of the composite. The adsorption of uranyl ions was evaluated by varying key parameters such as initial concentration, temperature, pH, contact time, and adsorbent dosage. The maximum adsorption capacity was determined to be 0.365 mol kg⁻¹. Kinetic modeling revealed that the adsorption followed both intraparticle diffusion and Elovich models. Thermodynamic analysis confirmed that adsorption process was spontaneous and endothermic. DFT simulations were employed to gain molecular-level insights into the adsorption mechanism.