Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces

Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces

Ion-type rare earth ore is a crucial category of strategic mineral resources in China. Rare earth elements in these ores are adsorbed on the surface of clay minerals (such as kaolinite) in the form of ion hydrate. Given the structural properties of rare earth ions and impurity ion hydrates, this stu...

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Bibliographic Details
Main Authors: ZHANG Xuyong, MAO Song, KE Baolin, ZHANG Tiebin, ZHANG Dongmei, WU Fang
Format: Article
Language:English
Published: Emergency Management Press 2025-06-01
Series:矿业科学学报
Subjects:
kaolinite
hydration ions
structural properties
mechanism of adsorption
density functional theory
Online Access:http://kykxxb.cumtb.edu.cn/en/article/doi/10.19606/j.cnki.jmst.2025005
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Summary:Ion-type rare earth ore is a crucial category of strategic mineral resources in China. Rare earth elements in these ores are adsorbed on the surface of clay minerals (such as kaolinite) in the form of ion hydrate. Given the structural properties of rare earth ions and impurity ion hydrates, this study explores the mechanism of their adsorption on the surface of clay minerals. By drawing on the density functional theory, our calculations show the stable configurations of La3+ and Mg2+ hydrated ions are La(H2O)103+ and Mg(H2O)62+. We then calculated the adsorption energy, density of states, and electron transfer of La(H2O)103+ and Mg(H2O)62+ on the aluminum hydroxyl face (0 0 1) and the silica-oxygen face (0 0 1). Results show that the adsorption energies were -221.19 and -142.51 kJ/mol for La(H2O)103+ and Mg(H2O)62+ on the aluminum hydroxyl face (0 0 1) of kaolinite, while -96.65 and -71.10 kJ/mol on the silica-oxygen face (0 0 1) of kaolinite. The adsorption of La(H2O)103+ was more stable on the kaolinite surface. We found less number of charge transfer between hydrated ions and kaolinite surface, where hydrated ions are adsorbed mainly through the formation of hydrogen bonding between HW and OW in the coordination water and HS and OS on the kaolinite surface.
ISSN:2096-2193

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