Investigation of Pd(II) Sorption onto Montmorillonite in a Saline Environment: a DFT Study

Abstract

This study investigates the sorption of Pd(II) onto montmorillonite in a saline environment using density functional theory (DFT) calculation. The study utilized the CASTEP algorithm implemented in Materials Studio to calculate the sorption energies between Pd species and sorption sites on montmorillonite surfaces. The results support that surface complexation reactions take place between the PdCl species and both the basal and edge surfaces of montmorillonite. The calculated sorption energies reveal that PdCl₄^2- sorption is the most dominant reaction.