Thermally modified nanocrystalline snail shell adsorbent for methylene blue sequestration: equilibrium, kinetic, thermodynamic, artificial intelligence, and DFT studies.

In recent years, the quest for an efficient and sustainable adsorbent material that can effectively remove harmful and hazardous dyes from industrial effluent has become more intense. The goal is to explore the capability of thermally modified nanocrystalline snail shells (TMNSS) as a new biosorbent for removing methylene blue (MB) dye from contaminated wastewater. TMNSS was employed in batch adsorption experiments to remove MB dye from its solutions, taking into account various adsorption parameters such as contact time, temperature, pH, adsorbent dosage, and initial concentration. SEM, EDS, XRD, and FTIR were used to characterize the adsorbent. The study further developed and adopted adaptive neuro-fuzzy inference system (ANFIS) and density functional theory (DFT) studies to holistically examine the adsorption process of MB onto the adsorbent. EDX and FTIR confirm the formation of CaO with a sharp peak at 547 cm -1 , and C-O and O-H are present, as well. SEM and XRD show an irregularly shaped highly crystalline nanosized (65 ± 2.81 nm) particle with a lattice parameter value of 8.611617 Å. The adsorption efficiency of 96.48 ± 0.58% was recorded with a pH of 3.0 and an adsorbent dose of 10 mg at 30 °C. The findings from the study fit nicely onto Freundlich isotherms, with Q m = 31.7853 mg g -1 and R 2 = 0.9985. Pseudo-second-order kinetics recorded the least error value of 0.8792 and R 2 = 0.9868, thus indicating chemisorption and multilayer adsorption processes. The exothermic and spontaneous nature of the adsorption process are demonstrated by Δ H ° and Δ G °. The performance of the ANFIS-based prediction of removal rate, which was demonstrated by a root mean square error (RMSE) value of 2.2077, mean absolute deviation (MAD) value of 1.1429, mean absolute error (MAE) value of 1.8786, and mean absolute percentage error (MAPE) value of 2.0178, revealed that the ANFIS model predictions and experimental findings are in good agreement. More so, DFT provides insights into the molecular interactions between MB and the adsorbent surface, with a calculated adsorbate-adsorbent binding affinity value of -1.3 kcal mol -1 , thus confirming the ability of TMNSS for MB sequestration. The findings of this study highlight the promising potential of thermally modified nanocrystalline snail shells as sustainable and efficient adsorbents for MB sequestration.