Efficient adsorption of Cr (VI) onto hematite nanoparticles: ANN, ANFIS modelling, isotherm, kinetic, thermodynamic studies and mechanistic insights

Hematite nanoparticles (AF–Fe₂O₃NPs) were prepared through a simple method utilizing Acacia falcata leaf extract in this investigation. The nanoparticles were extensively characterized to understand their specific properties. FESEM images revealed agglomerated surface morphology, while EDS confirmed the existence of elemental components, including Fe, O, and C. The mesoporous nature of AF–Fe₂O₃NPs with a pore diameter of 3.77 nm was determined through BET studies. XRD analysis indicated the crystallinity, with lattice parameters characteristic of hematite nanoparticles (a = 0.504 nm and c = 1.381 nm). Superparamagnetic property of the AF–Fe₂O₃NPs was affirmed from the saturation magnetization (2.98 emu/g) without any hysteresis. Subsequently, AF–Fe₂O₃NPs were used as adsorbent for the removal of Cr (VI) from aqueous solution. The experimental data were subjected to machine learning (ML) models, specifically ANN and ANFIS, to predict Cr (VI) removal. Both ML models exhibited excellent predictive capabilities, with high R² values (>0.99) and low error indices such as MSE, RMSE, and MAE. Furthermore, comprehensive kinetic, isotherm, and thermodynamic studies were conducted to gain insights into the behavior and sorption mechanisms of Cr (VI). The Hill model, a statistical physics model, demonstrated an outstanding fit compared to conventional isotherms. It revealed a saturation adsorption potential of 12.91 mg/g at pH 2, 1.5 g/L dose, and a temperature of 30 °C, corroborating physisorption as the dominant mechanism. XPS results confirmed Cr (VI) reduction to Cr (III) through the appearance of specific peaks at 577.18 and 587.08 eV. Thermodynamic investigations established the endothermicity and spontaneity of the adsorption. In summary, the hematite nanoparticles synthesized in this study exhibit promising potential to remove Cr (VI) from aqueous streams, making them a viable option for water treatment applications.