DFT research on activation of sphalerite  

作　　者：孙伟 胡岳华 覃文庆 

机构地区：[1]School of Mineral Processing and Bio-engineering

出　　处：《中国有色金属学会会刊：英文版》2004年第2期376-382,共7页Transactions of Nonferrous Metals Society of China

基　　金：Project(5 0 2 3 40 10 ,50304013)supportedbytheNationalNaturalScienceFoundationofChina

摘　　要：Activation of sphalerite ZnS, (Zn, Fe)S, (Zn, Cu)S were carried out using the density functional theory(DFT) method. The electronic structures and related properties of three kind of zinc sulfide compounds were investigated. In addition, the relation between electronic structure and flotation behavior was discussed. The results show that, ZnS has a broader band gap than (Zn,Cu)S and (Zn,Fe)S do, and it has low electrochemistry activity to react with flotation collectors to render the surface hydrophobic. When the Zn atom in ZnS is replaced by Cu atom, the band gap will be reduced, and the top valence band will be occupied by Cu 3d orbit, thus it is beneficial to the interaction between mineral surface and collector.Activation of sphalerite ZnS, (Zn, Fe)S, (Zn, Cu)S were carried out using the density functional theory(DFT) method. The electronic structures and related properties of three kind of zinc sulfide compounds were investigated. In addition, the relation between electronic structure and flotation behavior was discussed. The results show that, ZnS has a broader band gap than (Zn,Cu)S and (Zn,Fe)S do, and it has low electrochemistry activity to react with flotation collectors to render the surface hydrophobic. When the Zn atom in ZnS is replaced by Cu atom, the band gap will be reduced, and the top valence band will be occupied by Cu 3d orbit, thus it is beneficial to the interaction between mineral surface and collector.

关 键 词：闪锌矿 活化 DFT 密度功能理论 铁闪锌矿 浮选 选矿 

分 类 号：TD95[矿业工程—选矿]