La(H2O)3+10在蒙脱石(001)表面吸附的密度泛函计算

硅酸盐通报 ›› 2021, Vol. 40 ›› Issue (11): 3769-3776.

La(H₂O)³⁺₁₀在蒙脱石(001)表面吸附的密度泛函计算

姚小辉¹, 黄李金鸿^1,2, 黄万抚¹, 曾祥荣¹, 黄彪林¹, 包亚晴¹

1.江西理工大学资源与环境工程学院,赣州 341000;
2.澳大利亚科廷大学,西澳矿业学院科学与工程系:矿物、能源和化学工程学院,珀斯 6152

收稿日期:2021-05-18 修回日期:2021-07-13 出版日期:2021-11-15 发布日期:2021-12-08
通讯作者: 黄万抚,博士,教授。E-mail:sim2008@sina.com
作者简介:姚小辉(1994—),男,硕士研究生。主要从事稀贵金属绿色回收方面的研究。E-mail:1693314941@qq.com
基金资助:
国家自然科学基金(41662004)

Density Functional Calculation of La(H₂O)³⁺₁₀ Adsorption on Surface of Montmorillonite (001)

YAO Xiaohui¹, HUANG Lijinhong^1,2, HUANG Wanfu¹, ZENG Xiangrong¹, HUANG Biaolin¹, BAO Yaqing¹

1. School of Resources and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China;
2. Faculty of Science and Engineering, WA School of Mines: Minerals, Energy and Chemical Engineering, Curtin University, Perth 6152, Australia

Received:2021-05-18 Revised:2021-07-13 Online:2021-11-15 Published:2021-12-08

摘要/Abstract

摘要： 为研究蒙脱石(001)面与水合稀土离子La(H₂O)³⁺₁₀的相互作用对La(H₂O)³⁺₁₀在蒙脱石表面吸附的影响,分别计算了蒙脱石Na-(001)面(存在钠离子的面)和None-(001)面(不存在钠离子的面)与La(H₂O)³⁺₁₀相互作用的吸附能,距离最近的各原子的分态密度、电子转移以及作用强度。结果表明,存在Na离子的Na-(001)面吸附能更大,La(H₂O)³⁺₁₀在Na-(001)表面能更稳定的吸附。La(H₂O)³⁺₁₀的O_w(水合水分子中的氧原子)和Na-(001)表面的Na、None-(001)表面O_f(表层暴露出来的氧原子)和La(H₂O)³⁺₁₀的H_w(水合水分子中的氢原子) 存在一定的相互作用,La 原子转移到Na-(001)表面的电荷(0.44 e)大于None-(001)表面(0.16 e)。Na—O_w作用强度大于O_f—H_w,La(H₂O)³⁺₁₀在蒙脱石Na-(001)面的吸附强度比在None-(001)面更强,可推断层间Na离子增强了La(H₂O)³⁺₁₀在蒙脱石(001)表面的吸附强度。

关键词: 蒙脱石, 表面吸附, La(H₂O)³⁺₁₀, 吸附能, 电子转移, 吸附强度

Abstract: In order to study the effect of the interaction between the (001) surface of montmorillonite and the hydrated rare earth La ion La(H₂O)³⁺₁₀ on the adsorption of La(H₂O)³⁺₁₀ on the surface of montmorillonite. The adsorption energies of La(H₂O)³⁺₁₀ on Na-(001) (the surface of containing sodium ions) and None-(001) surface (the surface without sodium ions) of montmorillonite were calculated respectively, including the density of states, electrons transference and interacting intensity of the nearest atoms. The results show that the adsorption energy of Na-(001) surface with Na ion is greater, and the adsorption of La(H₂O)³⁺₁₀ on Na-(001) surface is more stable. There is a certain interaction between O_w (oxygen atoms in a hydrated water molecule) in La(H₂O)³⁺₁₀ and O_f (oxygen atoms exposed to the surface) in Na-(001) surface, and O_f in None-(001) surface and H_w (hydrogen atoms in water molecules) in La(H₂O)³⁺₁₀, and the charge transferred from La to Na-(001) surface (0.44 e) is more than that from None-(001) surface (0.16 e). The intensity of Na—O_w is stronger than that of O_f—H_w, and the adsorption strength of La(H₂O)³⁺₁₀ on the montmorillonite (001) is stronger than that on None-(001). It can be inferred that the interlayer cation Na enhances the adsorption strength of La(H₂O)³⁺₁₀ on the montmorillonite (001) surface.

Key words: montmorillonite, surface adsorption, La(H₂O)³⁺₁₀, adsorption energy, electrons transference, adsorption strength

中图分类号:

TD955

姚小辉, 黄李金鸿, 黄万抚, 曾祥荣, 黄彪林, 包亚晴. La(H₂O)³⁺₁₀在蒙脱石(001)表面吸附的密度泛函计算[J]. 硅酸盐通报, 2021, 40(11): 3769-3776.

YAO Xiaohui, HUANG Lijinhong, HUANG Wanfu, ZENG Xiangrong, HUANG Biaolin, BAO Yaqing. Density Functional Calculation of La(H₂O)³⁺₁₀ Adsorption on Surface of Montmorillonite (001)[J]. BULLETIN OF THE CHINESE CERAMIC SOCIETY, 2021, 40(11): 3769-3776.

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La(H₂O)³⁺₁₀在蒙脱石(001)表面吸附的密度泛函计算

Density Functional Calculation of La(H₂O)³⁺₁₀ Adsorption on Surface of Montmorillonite (001)

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