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Research Article | Publishing Language: Chinese | Open Access

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

Xuyong ZHANG1,2,3, Song MAO1,2,3( ), Baolin KE1,2,3, Tiebin ZHANG2,3,4, Dongmei ZHANG5, Fang WU5
Mining College, Guizhou University, Guiyang Guizhou 550025, China
National & Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas, Guiyang Guizhou 550025, China
Guizhou Key Lab of Comprehensive Utilization of Nonmetallic Mineral Resources, Guiyang Guizhou 550025, China
School of Resource and Environmental Engineering, Guizhou University, Guiyang Guizhou 550025, China
Jiangxi Vocational College of Applied Technology, Ganzhou Jiangxi 341000, China
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Abstract

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.

Keywords

kaolinitehydration ionsstructural propertiesmechanism of adsorptiondensity functional theory
CLC number: TD95 Document code: A Article ID: 2096-2193(2025)03-0553-10

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Journal of Mining Science and Technology
Volume 10 Issue 3,
June 2025
Pages 553-562
DOI: 10.19606/j.cnki.jmst.2025005
Cite this article:
ZHANG X, MAO S, KE B, et al. Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces. Journal of Mining Science and Technology, 2025, 10(3): 553-562. https://doi.org/10.19606/j.cnki.jmst.2025005

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Received: 21 July 2024
Revised: 30 September 2024
Published: 30 June 2025
© The Author(s) 2025

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
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