Density Functional Theory Study on the Adsorption of Fe(OH)2+ on Kaolinite Surface in Water Environment

Fe impurity is abundant in rare earth leaching solutions. The optimal hydrate structure of Fe(OH)2+ was calculated based on the quantum chemical water environment to investigate microscopic occurrence kaolinite surfaces. adsorption and bonding mechanism (including outer inner layer) (001) surface were investigated. According results, stable form [Fe(OH)(H2O)5]2+. Hydrated has a tendency adhere Si-O layer adsorption. Adsorbate tends adsorb Ou (deprotonated upright hydroxyl) site, where it generates monodentate compound, Ol lying sites, bidentate compound if occurs. Mulliken population density state analysis demonstrate that ionic properties Fe-Os are reduced bonds filled with strong weak antibonding orbitals. More formed lower energy. Therefore, process adsorption, more likely occur.