Division of Information Technology, Engineering and the Environment, Applied Centre for Structural and Synchrotron Studies, University of South Australia, Mawson Lakes, South Australia 5095, Australia.
J Comput Chem. 2011 Jul 15;32(9):2022-30. doi: 10.1002/jcc.21799. Epub 2011 Apr 4.
The effect of impurities in the zinc sulfide mineral sphalerite on surface wettability has been investigated theoretically to shed light on previously reported conflicting results on sphalerite flotation. The effect of iron and copper impurities on the sphalerite (110) surface energy and on the water adsorption energy was calculated with the semi-empirical method modified symmetrically orthogonalized intermediate neglect of differential overlap (MSINDO) using the cyclic cluster model. The effect of impurities or dopants on surface energies is small but significant. The surface energy increases with increasing surface iron concentration while the opposite effect is reported for increasing copper concentration. The effect on adsorption energies is much more pronounced with water clearly preferring to adsorb on an iron site followed by a zinc site, and copper site least favorable. The theoretical results indicate that a sphalerite (110) surface containing iron is more hydrophilic than the undoped zinc sulfide surface. In agreement with the literature, the surface containing copper (either naturally or by activation) is more hydrophobic than the undoped surface.
已经从理论上研究了闪锌矿中杂质对表面润湿性的影响，以期阐明先前关于闪锌矿浮选的相互矛盾的结果。采用修正的对称正交化中间忽略微分重叠（MSINDO）半经验方法，使用循环团簇模型计算了铁和铜杂质对闪锌矿（110）表面能和水吸附能的影响。杂质或掺杂剂对表面能的影响虽然很小，但却很显著。表面铁浓度的增加会导致表面能增加，而铜浓度增加则会产生相反的效果。对吸附能的影响更为显著，水显然更喜欢吸附在铁位，其次是锌位，而铜位最不利。理论结果表明，含有铁的闪锌矿（110）表面比未掺杂的硫化锌表面更亲水。与文献一致，含有铜（无论是天然存在的还是通过激活产生的）的表面比未掺杂的表面更疏水。
