钙(镁)离子在菱锌矿表面吸附的量子化学研究

吴志强; 陈晔; 李宇浩; 施显赵

doi:10.13779/j.cnki.issn1001-0076.2022.01.004

钙(镁)离子在菱锌矿表面吸附的量子化学研究

广西大学资源环境与材料学院, 广西南宁 530004

基金项目:
国家自然科学基金(NSFC51864003)

详细信息

作者简介: 吴志强(1998-), 男, 江西上饶人, 硕士研究生, 主要从事矿产资源综合利用研究, E-mail: 674994471@qq.com

通讯作者: 陈晔(1981-), 女, 湖南湘潭人, 教授, 博士生导师, 主要从事浮选理论与工艺、矿物浮选量子化学、矿产资源综合利用等研究, E-mail: yechen@gxu.edu.cn

中图分类号: TD91;TD952.3

收稿日期: 2022-01-20

刊出日期: 2022-02-25

Quantum Chemical Study of Adsorption of Calcium (Magnesium) Ions on Smithsonite Surface

School of Resources Environment and Materials, Guangxi University, Nanning 530004, China

More Information

Corresponding author: CHEN Ye, yechen@gxu.edu.cn

Received Date: 20 January 2022

Publish Date: 25 February 2022

摘要

摘要:
与菱锌矿伴生的高可溶性碳酸盐类矿物方解石、白云石会导致矿浆中含有大量钙(镁)离子, 从而影响菱锌矿的浮选。采用密度泛函理论对钙(镁)离子在菱锌矿(101)表面吸附进行模拟。计算结果表明, 钙离子和镁离子会与清洁菱锌矿(101)表面发生较强的化学吸附, 并且钙离子的吸附比镁离子更强。水化后的菱锌矿(101)表面也会与钙离子和镁离子发生吸附, 但是吸附强度明显减弱。另外, 钙离子在水化菱锌矿(101)表面的吸附会削弱菱锌矿(101)表面的水化作用。研究结果可为消除菱锌矿浮选过程中难免离子的影响提供理论指导。
- 密度泛函理论 /
- 浮选 /
- 菱锌矿 /
- 钙(镁)离子 /
- 吸附 /
- 量子化学
Abstract:
The high soluble carbonate minerals calcite and dolomite associated with the smithsonite will lead to amounts of calcium (magnesium) ions in the pulp, which will affect the flotation of smithsonite. In this work, Density Functional Theory calculations are conducted to investigate the adsorption of calcium (magnesium) ions on smithsonite (101) surface. The calculation results indicate that calcium ions and magnesium ions have strong chemisorption with the surface of clean smithsonite (101), and the adsorption of calcium ions is stronger than magnesium ions. The hydrated smithsonite (101) surface also adsorbed calcium and magnesium ions, but the adsorption intensity was obviously weakened. In addition, the adsorption of calcium ions on hydrated smithsonite surface (101) weakens the hydration of smithsonite (101). The results can provide theoretical guidance for eliminating the influence of unavoidable ions in the flotation process of smithsonite.
- DFT /
- flotation /
- smithsonite /
- calcium(magnesium)ions /
- adsorption /
- hydrated surface

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图 1 清洁菱锌矿(101)表面层晶模型

Figure 1.

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图 2 钙离子在清洁菱锌矿(101) 表面的吸附构型

Figure 2.

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图 3 镁离子在清洁菱锌矿(101)表面的吸附构型

Figure 3.

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图 4 钙离子在清洁菱锌矿(101)表面吸附前后原子的态密度

Figure 4.

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图 5 镁离子在清洁菱锌矿(101)表面吸附前后原子的态密度

Figure 5.

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图 6 水化菱锌矿(101)表面

Figure 6.

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图 7(a) 钙离子与水化菱锌矿(101)表面吸附构型

Figure 7(a).

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图 7(b) 镁离子与水化菱锌矿(101)表面吸附构型

Figure 7(b).

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图 8 钙离子在水化菱锌矿(101)表面吸附前后原子的态密度

Figure 8.

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图 9 镁离子在水化菱锌矿(101)表面吸附前后原子的态密度

Figure 9.

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表 1 钙离子在清洁菱锌矿(101)表面吸附前后的电荷

Table 1. Mulliken charge of atoms before and after Ca²⁺ adsorption on clean smithsonite(101)surface

原子序号	吸附状态	电子数		电荷/e
原子序号	吸附状态	s	p	电荷/e
Ca	吸附前	7.56	12.00	0.44
	吸附后	6.08	12.10	1.56
O_2f1	吸附前	3.91	4.68	-0.59
	吸附后	3.89	5.00	-0.89
O_2f2	吸附前	3.91	4.68	-0.59
	吸附后	3.88	5.06	-0.96
O_2f3	吸附前	3.83	4.72	-0.58
	吸附后	3.85	4.86	-0.75

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表 2 镁离子在清洁菱锌矿(101)表面吸附的电荷

Table 2. Mulliken charge of atoms before and after Mg²⁺ adsorption on clean smithsonite(101)surface

原子序号	吸附状态	电子数		电荷/e
原子序号	吸附状态	s	p	电荷/e
Mg	吸附前	5.69	6.00	0.31
	吸附后	4.25	6.39	1.13
O2f1	吸附前	3.91	4.68	-0.59
	吸附后	3.85	5.02	-0.89
O2f2	吸附前	3.91	4.68	-0.59
	吸附后	3.82	4.84	-0.68
O3f1	吸附前	3.83	4.72	-0.49
	吸附后	3.84	4.83	-0.70

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