DFT research on activation of sphalerite^①

来源期刊：中国有色金属学报(英文版)2004年第2期

论文作者：孙伟 胡岳华 覃文庆

文章页码：376 - 382

Key words：density functional theory(DFT); sphalerite; marmatite; activation; flotation

Abstract: 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 col- lectors 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.