Study on the Effect of Iron Content on the Flotation of Iron-bearing Sphalerite Based on Density Functional Theory
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摘要:
采用密度泛函理论, 研究了铁含量对闪锌矿(110)表面的表面弛豫、电子性质及铜活化的影响。研究结果表明, 对于低铁含量的闪锌矿, 闪锌矿(110)表面的锌原子和铁原子向表面内部的弛豫均变小, 减小了空间位阻; 电子态密度及能带结构表明, 铁电子活性较强, 且无自旋极化, 即低铁有利于闪锌矿浮选。对于高铁含量的闪锌矿, 其表面的铁原子向内部弛豫较大, 增大了空间位阻; 电子态密度及能带结构表明铁的活性不高, 出现自旋极化, 不利于浮选。而闪锌矿(110)表面上铁不易被铜替换, 且铁的含量越多越不利于铜的替换。该研究从原子层面上解释了铁含量对闪锌矿(110)表面性质和铜活化的影响, 为含铁闪锌矿的浮选提供理论指导。
Abstract:The surface relaxation, electronic properties, and copper activation on sphalerite (110) surface were studied by using density functional theory (DFT), in order to investigate the effect of iron content on the iron-bearing sphalerite. The results showed that for the sphalerite with low iron content, the relaxation of zinc atoms and iron atoms on the sphalerite (110) surface to the interior of the surface becomes smaller, which reduces the steric hindrance; the electronic density of states and the energy band structure showed that the electronic activity of iron is relatively strong and there is no spin polarization, which means that low iron content may favor the flotation of sphalerite. For sphalerite with high iron content, the iron atoms on the surface relax more towards the interior, which increases the steric hindrance; the electronic state density and energy band structure showed that the activity of iron is not high, and spin polarization occurs, which is not conducive to flotation. However, iron on the sphalerite (110) surface is not easily replaced by copper, and the more iron content, the less conducive to the replacement of copper. This study explains the effect of iron content affecting surface properties and copper activation on sphalerite (110) surface at an atomic level, which provides theoretical guidance for the flotation of iron-bearing sphalerite.
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表 1 理想闪锌矿、低铁闪锌矿和高铁闪锌矿表面弛豫
Table 1. Atoms displacement of ideal sphalerite、low iron and high iron surface
矿物 原子 弛豫距离/Å Δx Δy Δz 理想闪锌矿 S -0.036 0.000 0.121 Zn1 -0.317 0.000 -0.459 Zn2 -0.317 0.000 -0.459 低铁闪锌矿 S 0.083 0.066 0.028 Zn -0.289 -0.018 -0.457 Fe -0.127 -0.001 -0.246 高铁闪锌矿 S 0.001 0.000 0.119 Fe1 -0.345 -0.012 -0.512 Fe2 -0.345 0.012 -0.512 Zn -0.293 0.000 -0.452 
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表 2 闪锌矿表面铜、铁的替换能
Table 2. Substitution energy of copper and iron atoms on the surface of sphalerite
ΔEsub/(kJ·mol-1) 替换原子 Cu替换Zn Fe替换Zn Cu替换Fe 1个 -152.27 -188.8 36.53 2个 -206.98 -520.99 314.01
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