Investigation of ferricyanide intercalation in layered double hydroxides and layered hydroxide salts using DFT calculations for anion-exchange applications

DFT calculations were performed to investigate the chemical stability and spontaneity of anion-exchange processes in LDH/LHS containing [Fe(CN) 6 ] 3- . Initially, structural models of the dehydrated compounds were constructed. After full structural optimization, both compounds were gradually hydrated by inserting H 2 O molecules into the interlayer region. Thermodynamic data showed that the materials remain hydrated at room temperature. The calculated basal spacings are in good agreement with the corresponding experimental values. Subsequently, a chemical stability analysis and Gibbs free energy calculations of the anion-exchange process were carried out to verify the applicability of ferricyanide removal from aqueous reservoirs. Both analyses showed that the complex removal is spontaneous, while it tends not to undergo any chemical reactions with LDH/LHS layers.