Interactions of the (001) surface of muscovite with Cu(II), Zn(II), and Cd(II): A computer simulation study
Interactions of the (001) surface of muscovite with Cu(II), Zn(II), and Cd(II): A computer simulation study
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DOI：
10.1016/s0016-7037(99)00290-2
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发表时间：
2000
影响因子：
5
通讯作者：
H. Steele;K. Wright;M. Nygren;I. H. Hillier
中科院分区：
文献类型：
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作者：
H. Steele;K. Wright;M. Nygren;I. H. Hillier
有毒金属离子可以通过多种方式与矿物表面结合，包括化学吸附、物理吸附、沉淀和阳离子交换。我们使用原子模拟技术和一组特定的原子间电位来描述三种广泛发现的重金属污染物与白云母表面之间的非库仑相互作用。考虑了水合和非水合体系中Cu（II）、Zn（II）和Cd（II）离子在白云母光滑（001）基面上和含有缺陷的表面上的结合。这些模拟结果表明，所考虑的三种阳离子中的任何一种都不会与光滑的基面形成强键。然而，在引入类边缺陷时，Cu（II）和Zn（II）阳离子与缺陷位点的结合较强，所有键长和配位数与实验结果一致，而Cd的结合仍然不利。
Toxic metal ions can bind to the surface of minerals in a number of ways including chemisorption, physisorption, precipitation, and cation exchange. We have used atomistic simulation techniques and a set of specific interatomic potentials to describe the non-Coulombic interactions between three widely found heavy metal contaminants and the surface of muscovite mica. The binding of Cu(II), Zn(II), and Cd(II) ions to the smooth (001) basal plane of muscovite mica and to a surface containing defects was considered for both a hydrated and nonhydrated system. The results of these simulations show that no strong bonds are formed with the smooth basal plane by any of the three cations considered. However, on the introduction of edge-like defects, the Cu(II) and Zn(II) cations bound strongly to the defect sites with all bond lengths and coordination numbers in good agreement with experiment, whereas Cd binding remained unfavorable.