Trapping of Ag+, Cu2+, and Co2+ by faujasite zeolite Y: New interpretations of the adsorption mechanism via DFT and statistical modeling investigation

• Adsorption of Ag + , Cu 2+, and Co 2+ ions on faujasite-type zeolite Y was analyzed. Physicochemical interpretation adsorption mechanism obtained via a physical model. Characterization the interactions performed with DFT statistical physics. This work evaluated potential synthesized as an adsorbent for removal relevant heavy metals such silver (Ag ), copper (Cu cobalt (Co ). The data were determined experimentally at pH 6 temperatures 298, 308, 318 K. Two theoretical approaches have been applied based physics modeling density functional theory (DFT) to understand characterize ion exchanges involved in all metals. Results showed that this more efficient cation-exchange. Based modelling, mono multi-ionic (simple multi-interactions), where interacted one two sites. It also noted temperature increment generated available groups zeolite, facilitating access smaller cavities adsorbent. energies removing these tested slightly endothermic consistent typical values reported exchange systems zeolites. results demonstrated cationic depend nature precursor salt, but same ranking. Both agreed easier than . Overall, application both provided reliable mechanism.