Development and Characterization of Pyrolyzed Sodium Alginate–Montmorillonite Composite for Efficient Adsorption of Emerging Pharmaceuticals: Experimental and Theoretical Insights

Abstract

The present study aims to prepare a composite via pyrolysis, based on sodium alginate (SA) and a natural clay collected from the eastern region of Morocco, specifically the OUJDA area (C.O.R), for use in the disposal process of emerging pharmaceuticals. The strategy of rapid microwave heating followed by nitrogen calcination at 500 °C was successfully applied to produce the pyrolyzed carbonaceous materials. The removal of paracetamol (PCT) by adsorption on the carbonaceous clay (ca-C.O.R) composite was investigated to determine the effect of operating parameters (initial contaminant concentration, contact time, pH, and temperature) on the efficiency of PCT removal. The nanocomposite was analyzed using various techniques, including the nitrogen gas adsorption–desorption isothermal curve, X-ray diffraction, scanning electron microscopy, and Fourier transform infrared spectroscopy. Three models were used to describe the kinetic adsorption, and it was found that the experimental kinetic data fit well with a pseudo-second-order kinetic model with a coefficient of determination R2 close to one, a nonlinear chi-square value close to zero, and a reduced root mean square error RMSE (R2 → 1, X2 → 0 and lower RMSE). The adsorption was best described by the Sips isotherm. The ca-C.O.R composite achieved a PCT removal efficiency of 91% and a maximum adsorption capacity of 122 mg·g−1 improving on the performance of previous work. Furthermore, the variation in enthalpy (∆H°), Gibbs free energy (∆G°), and entropy (∆S°) indicated that the adsorption is exothermic in nature. The composite has shown promising efficiency for the adsorption of PCT as a model of emergent pollutant from aqueous solutions, making it a viable option for industrial wastewater treatment. Using Density Functional Theory (DFT) along with the 6-31G (d) basis set, the geometric structure of the molecule was determined, and the properties were estimated by analyzing its boundary molecular orbitals. The adsorption energy of PCT on MMT and ca-C.O.R studied using the Monte Carlo (MC) simulation method was −120.3 and −292.5 (kcal·mol−1), respectively, which shows the potential of the two adsorbents for the emerging product.