Effects of surface spatial structures and electronic properties of chalcopyrite and pyrite on Z-200 selectivity
Effects of surface spatial structures and electronic properties of chalcopyrite and pyrite on Z-200 selectivity
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黄铜矿和黄铁矿表面空间结构和电子性质对Z-200选择性的影响
DOI：
10.1016/j.mineng.2021.106803
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发表时间：
2021-03
影响因子：
4.8
通讯作者：
Weiyong Cui
中科院分区：
文献类型：
--
作者：
Jianhua Chen;Jinming Wang;Yuqiong Li;Meng Liu;Yingchao Liu;Cuihua Zhao;Weiyong Cui
黄铜矿(CuFeS_2)是主要的铜矿物之一，常与黄铁矿(FeS_2)共生。为了获得令人满意的铜精矿，必须将不需要的黄铁矿成分排放到尾矿中。O-异丙基-N-乙基硫代氨基甲酸酯(Z-200)是一种选择性好的黄铜矿浮选捕收剂。然而，Z-200对黄铜矿的选择性远高于对黄铁矿的基本机理仍不清楚。本文采用密度泛函理论方法研究了Z-200与黄铜矿(1+1+2)和黄铁矿(1+0+0)表面的相互作用机理，了解了Z-200对铜-S浮选分离黄铜矿的良好选择性。计算参数测试表明，对于黄铜矿的计算，使用反铁磁性和Hubbard U校正对于获得合理的结构和电子性质是非常重要的。此外，反铁磁性决定了铜离子在黄铜矿表面的活性。Z-200吸附结果表明，矿物表面和Z-200分子的结构以及铜、铁离子的电子结构对Z-200的选择性是至关重要的。解理后黄铜矿(1：1：2)表面明显松弛，使铁、铜、硫离子几乎在同一平面上。Z-200在黄铜矿(1、1、2)表面的吸附能垒为78.7kJ/m ol，放能为101.5 kJ/m ol，而Z-200在黄铁矿表面的吸附很弱，吸附能为-32.0kJ/m o l。Z-200吸附可以将铜原子从表面拉起，恢复铜的四面体结构，但不能拉起黄铁矿表面的铁原子。考虑到这些结果，确定黄铁矿的表面结构不利于吸附Z-200，并讨论了铜、铁离子的电子结构对吸附Z-200的可能影响。
Chalcopyrite (CuFeS2) is one of the main copper minerals, and is always found associated with pyrite (FeS2). To obtain a satisfactory Cu concentration, the undesirable pyrite component must be discharged into tailings. O-isopropyl-N-ethyl thionocarbamate (Z-200) has been proven to be a collector with good selectivity for chalcopyrite flotation. However, the fundamental mechanism for the much greater selectivity of Z-200 for chalcopyrite than for pyrite is still not clear. In the present study, density functional theory (DFT) calculations have been performed to investigate the interaction mechanism of Z-200 with chalcopyrite (1 1 2) and pyrite (1 0 0) surfaces, and to understand the better selectivity of Z-200 for chalcopyrite during Cu–S flotation separation. Calculated parameter tests suggest that, for the calculation of chalcopyrite, using antiferromagnetism and the Hubbard U correction is very important to obtain its reasonable structural and electronic properties. Moreover, antiferromagnetism determines the activity of copper ions on the chalcopyrite surface. The Z-200 adsorption results suggest that the structures of the mineral surfaces and Z-200 molecules as well as the electronic structures of the Cu and Fe ions are critical for the selectivity of Z-200. The (1 1 2) surface of chalcopyrite obviously relaxes after cleavage, leaving iron, copper, and sulphur ions almost on the same plane. The adsorption of Z-200 on the chalcopyrite (1 1 2) surface has an energy barrier of 78.7 kJ/mol and is exoenergetic by 101.5 kJ/mol, whereas the adsorption of Z-200 on the pyrite surface is very weak, with an adsorption energy of –32.0 kJ/mol. Copper atoms can be pulled up from the surface by the adsorption of Z-200 to restore the tetrahedral structure of Cu, but the pyrite surface Fe atoms cannot be pulled up. Considering these results, the surface structure of pyrite is determined to be non-conducive to the adsorption of Z-200, and the possible influences of the electronic structure of Cu and Fe ions on the adsorption of Z-200 are discussed.
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影响因子：
3.1
作者：
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影响因子：
3.9
作者：
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通讯作者：
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