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Ion-adsorbed rare earth minerals have rare earth ions adsorbed on the surfaces of clay minerals such as kaolinite and have high contents of medium and heavy rare earth elements. They are important resources supporting the development of high-tech industries. In this study, the CASTEP module in Materials Studio was used to study the adsorption of the rare earth ion Y(III) on the interface of (Al-OH)-H₂O and (Si-O)-H₂O with density functional theory. The monitoring and calculation of the chemical bond of the adsorption structure showed that Y(III) on the (Al-OH)-H₂O interface has a bond with O32, O34, and water molecules in the interface. In the (Si-O)-H₂O interface, Y(III) interacts with O3, O4, and O10 to form new chemical bonds. The Mulliken population and density of states analysis showed that Y(III) bonds with surface oxygen atoms and water molecules in the kaolinite-H₂O interface, and finally adsorbs on the surface of kaolinite in the form of metal ion hydrate.