钙(镁)离子在菱锌矿表面吸附的量子化学研究

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。

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

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.