Exploring the Sorption Mechanism of Endocrine Disruptors on a Newly Developed Cost-Effective Microporous Material Derived from Puck (Afroxtyrax lepidophyllus) Shell: Experimental and Theoretical Approaches

Tetrabromobisphenol A (TBBPA), due to its recognized harmful effects on the endocrine system, has drawn particular attention from scientists. Its presence in the environment has been proven in general, particularly in surface and groundwater. This study aims to eliminate TBBPA in batch mode in an aqueous medium using activated carbon based on a puck shell. The activated carbon (CRP) was characterized by advanced techniques such as EDX mapping, FT-IR, FE-SEM, XRD and N₂ adsorption/desorption. The results revealed a high carbon content in the activated carbons with a surface of acidic functional groups. In addition, the Activated carbon (AC) exhibited an amorphous phase consisting of mesopores and micropores. The specific surface area obtained from the BET was 502 m²/g. Optimum conditions for TBBPA adsorption obtained from response surface methodology using Box-Behnken design were 200 mg for activated carbon, 15mg/L for TBBPA concentration at pH 7.6, a stirring time of 89 minutes, with a retention percentage of 87.9% corresponding to an absorbed quantity of 4,1 mg/g. Adsorption isotherms and kinetics showed a multilayer and favorable adsorption involving π-π interactions, the possibility of ion exchange, Van der Waals and hydrogen bonds. Computational modeling was carried out through functional density theory and Monte Carlo molecular modeling. These confirmed the experimental results, indicating a strong affinity between CRP and TBBPA in a slightly basic medium with an adsorption energy of -135.25 kcal/mol. The results of the desorption process using sodium hydroxide, water and ethanol as desorbing agents show that the CRP is reusable.