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采用密度泛函理论对含天然杂质黄铁矿的电子结构和Mulliken布居进行计算,讨论了Cu、Ni、Cu、Au、Pb和Zn等6种天然杂质对黄铁矿可浮性的影响。结果表明:黄铁矿中杂质取代产生了主要由其d轨道贡献的杂质能级,使其整体态密度向低能方向移动;当黄铁矿中含有Co、Cu、Zn、Au杂质时,Fe原子电荷升高,有利于捕收剂(阴离子)的吸附。另外,根据前线轨道计算,除Pb外,其余5种杂质都使得黄药分子与黄铁矿之间的│ΔE│值降低,增强了黄铁矿与黄药分子相互作用,与实际情况相符。
The electronic structure and Mulliken population of pyrite containing natural impurities were calculated by using density functional theory. The effects of six natural impurities such as Cu, Ni, Cu, Au, Pb and Zn on the flotability of pyrite were discussed. The results show that the substitution of impurities in pyrite produces an impurity level mainly contributed by its d orbital and shifts the overall density of states to a lower energy direction. When the pyrite contains Co, Cu, Zn and Au impurities, the Fe atoms Charge increases, is conducive to the collector (anion) adsorption. In addition, according to the frontier orbital calculation, except for Pb, the other five impurities make the │ΔE│ value between the xanthate molecule and the pyrite decrease, which enhances the interaction between the pyrite and the xanthate molecule, which is consistent with the actual situation.