Adsorption of Y(III) on the Interface of Kaolinite-H2O: A DFT Study

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