杂质对黄铁矿电子性质及可浮性影响的密度泛函理论研究

A DFT Study on the Effect of Lattice Impurities on the Electronic Structures and Floatability of Pyrite

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 structures and the floatability of pyrite containing Co, Ni, Cu Au, Pb and Zn as natural impurities are investigated using functional density theory and the Mulliken Layout. Results indicate that when Au, Co, Cu, Ni, Zn and Pb impurities are introduced energy levels contributed from impurity d orbital cause overall density of states(DOS) of pyrite to a lower energy level. The presence of Cu, Co, Zn or Au can increase the charge of the iron atoms and strengthen anionic collectors' adsorption. In addition, by frontier orbital calculation, it is suggested that the |ΔE| between xanthate molecules and pyrite decrease due to the effect of 5 impurities except for Pb, which can increase the interaction between pyrite and xanthate molecules. These are in agreement with the observed pyrite practice.