Abstract
Synergistic studies were conducted to evaluate the retention potentiality of exfoliating bentonite (EXBEN) as well as its methanol hybridization derivative (Mth/EXBEN) toward Cd(II) ions to be able to verify the effects of the transformation processes. The adsorption characteristics were established by considering the steric and energetic aspects of the implemented advanced equilibrium simulation, specifically the monolayer model with a single energy level. Throughout the full saturation states, the adsorption characteristics of Cd(II) increased substantially to 363.7 mg/g following the methanol hybridized treatment in comparison to EXBEN (293.2 mg/g) as well as raw bentonite (BEN) (187.3 mg/g). The steric analysis indicated a significant rise in the levels of the active sites following the exfoliation procedure [retention site density (N(m)) = 162.96 mg/g] and the chemical modification with methanol [retention site density (N(m)) = 157.1 mg/g]. These findings clarify the improvement in the potential of Mth/EXBEN to eliminate Cd(II). Furthermore, each open site of Mth/EXBEN has the capacity to bind approximately three ions of Cd(II) in a vertically aligned manner. The energetic investigations, encompassing the Gaussian energy (less than 8 kJ/mol) plus the adsorption energy (less than 40 kJ/mol), provide evidence of the physical sequestration of Cd(II). This process may involve the collaborative impacts of dipole binding forces (ranging from 2 to 29 kJ/mol) and hydrogen binding (less than 30 kJ/mol). The measurable thermodynamic functions, particularly entropy, internal energy, and free enthalpy, corroborate the exothermic and spontaneous nature of Cd(II) retention by Mth/EXBEN, as opposed to those by EXBEN and BE.