Abstract
Coal gangue (CG) contains abundant rare earth elements (REEs), which is a potential REE resource. REEs are mainly present in clay minerals as hydrates. The adsorption, desorption, and diffusion of REEs-hydrates on the surface of clay minerals are the key to regulating the leaching effect of REEs. The paper focuses on the typical clay minerals kaolinite and REEs-hydrates and combines quantum mechanics and molecular dynamics methods to systematically study the adsorption, desorption, and dynamic diffusion behavior of REEs-hydrates in acid solution. The research results indicate that stable REEs-hydrates La(H2O)9 and Y(H2O)7 are formed, with ion bonds between REEs and water molecules. La(H2O)9 and Y(H2O)7 mainly interact with the kaolinite (001) surface through hydrogen bonding. Competitive adsorption is formed between water molecules, hydrated hydrogen ions, and REEs-hydrates. Water molecules and hydrated hydrogen ions occupy the adsorption active sites of REEs-hydrates and form a dense water molecular layer on the surface. The distance between H3O+ and REEs-hydrates and the number of H3O+ in the solvent layer affect the desorption and diffusion behavior of hydrates. The bonding law, dynamic desorption, and diffusion mechanism of REEs-hydrates can provide meaningful references for selective leaching of REEs from CG.
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