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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Emergency Management Press
2025-06-01
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| Series: | 矿业科学学报 |
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| Online Access: | http://kykxxb.cumtb.edu.cn/en/article/doi/10.19606/j.cnki.jmst.2025005 |
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| author | ZHANG Xuyong MAO Song KE Baolin ZHANG Tiebin ZHANG Dongmei WU Fang |
| author_facet | ZHANG Xuyong MAO Song KE Baolin ZHANG Tiebin ZHANG Dongmei WU Fang |
| author_sort | ZHANG Xuyong |
| collection | DOAJ |
| description | 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. |
| format | Article |
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| institution | DOAJ |
| issn | 2096-2193 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Emergency Management Press |
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| series | 矿业科学学报 |
| spelling | doaj-art-715032d8454e4bfcad391b1ec5b2bf432025-08-20T03:23:59ZengEmergency Management Press矿业科学学报2096-21932025-06-0110355356210.19606/j.cnki.jmst.2025005kykxxb-10-3-553Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfacesZHANG Xuyong0MAO Song1KE Baolin2ZHANG Tiebin3ZHANG Dongmei4WU Fang5Mining College, Guizhou University, Guiyang Guizhou 550025, ChinaMining College, Guizhou University, Guiyang Guizhou 550025, ChinaMining College, Guizhou University, Guiyang Guizhou 550025, ChinaNational & Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas, Guiyang Guizhou 550025, ChinaJiangxi Vocational College of Applied Technology, Ganzhou Jiangxi 341000, ChinaJiangxi Vocational College of Applied Technology, Ganzhou Jiangxi 341000, ChinaIon-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.http://kykxxb.cumtb.edu.cn/en/article/doi/10.19606/j.cnki.jmst.2025005kaolinitehydration ionsstructural propertiesmechanism of adsorptiondensity functional theory |
| spellingShingle | ZHANG Xuyong MAO Song KE Baolin ZHANG Tiebin ZHANG Dongmei WU Fang Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces 矿业科学学报 kaolinite hydration ions structural properties mechanism of adsorption density functional theory |
| title | Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces |
| title_full | Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces |
| title_fullStr | Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces |
| title_full_unstemmed | Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces |
| title_short | Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces |
| title_sort | density functional calculations of la h2o 103 and mg h2o 62 adsorption on kaolinite surfaces |
| topic | kaolinite hydration ions structural properties mechanism of adsorption density functional theory |
| url | http://kykxxb.cumtb.edu.cn/en/article/doi/10.19606/j.cnki.jmst.2025005 |
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