![]() ![]() Calculation Method and Surface Model 2.1. ![]() Understanding the interaction of REE ions at the clay mineral-water interface is of great significance for understanding the process of REE mineralization, extraction, and recovery. The DFT method was used to calculate the adsorption mechanism of Y(III) on the (Al-OH)-H 2O interface and (Si-O)-H 2O interface, and to propose and analyze the adsorption structure and energy, the Mulliken population, the partial density of states (PDOS), and the track analysis. In this study, with Y(III) heavy rare earth as the representative, the kaolinite-H 2O interface was established to study the adsorption mechanism of Y(III) in the interface. Therefore, it is of great significance to study the adsorption mechanism of Y(III) at the kaolinite-H 2O interface on the atomic level, which will be beneficial to the development of yttrium. Yttrium is also extremely resistant to high temperatures and corrosion and can be used as a cladding material for nuclear fuel. Yttrium is an important rare earth element and is widely used in TV screens, ray filters, laser materials, new magnetic materials, superconductors and superalloys, and special glasses. The proportion of yttrium in ion-adsorbed rare earth ore can reach 64.9%. Finally, we revealed the role of rare earth ions in the clay mineral-H 2O interface, which can promote the understanding of the existence of rare earth ions in clay minerals and provide a theoretical basis for the extraction of ion-adsorbed rare earth ores. Then, we studied the adsorption mechanism of rare earth ions in the kaolinite-H 2O interface to further deepen the research in this field. First, we added a water molecule layer when building kaolinite surface, which can better simulate the real solution situation. Our work is based on the aforementioned studies. ![]() ![]() Both the hydrated NH 4 + and Y 3+ cations can be adsorbed on either the hydrated kaolinite (001) surface or the (00-1) surface, but the hydrated Y 3+ can be more strongly adsorbed on the hydrated kaolinite surface than hydrated NH 4 +. The results showed that Y 3+ and NH 4 + are more strongly adsorbed on the kaolinite (001) surface and the (00-1) surface, respectively. calculated the adsorption mechanism of Y(III), NH 4 +, and H 2O on the periodic (001) surface and (00-1) surface of kaolinite by using DFT method. A small number of studies have involved the interaction of water molecules and rare earth ions on the surface of kaolinite in the presence of both. However, these studies focused on the adsorption of rare earth ions, hydrated rare earth ions, and single water molecules on the surface of kaolinite, and did not consider the influence of the presence of water molecular interfaces on the adsorption of rare earth ions. The results showed that Y(OH) 3−n n+ ion interacts with the surface of kaolinite (001) through the combination of covalent bonds and electrostatic bonds and interacts with the surface of (00-1) mainly through electrostatic bonds. used the theory of density functional theory to study the adsorption of Y(OH) 3−n n+ ions on the surface of the kaolinite with different degrees of deprotonation. used the DFT method to study the coordination structure and properties of the dihydroxy hydrates of Y(III) ions, as well as their outer and inner adsorption mechanisms on the (001) surface of kaolinite. Therefore, it is widely used to adsorb electrolyte cations on clay mineral surfaces. The DFT method is more suitable for the calculation of macromolecular systems and solids. With the development of science and technology, quantum chemistry (including ab initio, semiempirical methods, and density functional theory (DFT)) has been greatly developed and widely used in mining, environmental, and material fields. ![]()
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