Developing an environmentally friendly adsorbent with high adsorption capacity and economic benefits is crucial for the treatment of lead-contaminated wastewater. In this study, active clay (A-bent) and Al pillared acid-activated clay (A-AlPILC) were prepared using natural bentonite as the carrier via acidification and pillar-supported technology. The samples were characterized by X-ray diffraction (XRD), N2 adsorption-desorption experiments, Scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and X-ray fluorescence spectrometer (XRF). The results showed that the amended clay exhibited an increase in specific surface area (SSA) from 39.37 m2/g to 175.28 m2/g and 245.42 m2/g compared to raw bentonite. The interlayer spacing and total pore volume rose respectively. The adsorption technique achieved an impressive removal rate of 90.6 % for Pb(II). Adsorption data were fitted by adsorption kinetics and adsorption isotherm model. Based on the response surface method (RSM), and analysis of variance (ANOVA) showed that the influence of these variables was significant. The simulation of lead ions showed that the acidic functional groups and ligands promote adsorption more than they inhibit it. Using the density function theory (DFT) calculation, the bentonite cycle model was established to demonstrate the interaction between bentonite and lead, with a binding energy of −0.369 eV. Similarly, the density and energy band structure of the state were computed to explore the mechanism of heavy metal adsorption by clay minerals.
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