Investigation of Hydrated Dy(III) and MgSO4 Leaching Agent Ion Adsorption on (001) Surface of Montmorillonite: A Study Using Density Functional Theory

Kaolinite is one of the principal rare earth element (REE) ion-adsorption clays that hosts a wide range elements, including Dy(III) as representative example. Ammonium sulfate typical salt used to leach REEs. Due carbon dioxide emissions which occur during ammonia production, it urgently necessary develop low environmental pollution leaching agents can replace (NH4)2SO4. MgSO4 regarded most promising eco-friendly agent. Herein, first-principles plane-wave pseudopotential method based on density functional theory (DFT) was investigate stable adsorption structures and its hydrated ions, agent ions corresponding surface kaolinite, revealed mechanism Dy(III), Mg(II), SO42− silico–oxygen plane aluminum–hydroxyl kaolinite. Based research results steric hindrance effect Dy(H2O)103+ more plane. It easier out with MgSO4, while tended interact in an aqueous solution. The provide theoretical guidance for efficient extraction obtaining novel agents.