DFT research on activation of sphalerite①
(School of Mineral Processing and Bio-engineering, Central South University,
Changsha 410083, China)
Changsha 410083, China)
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.
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.
Key words: density functional theory(DFT); sphalerite; marmatite; activation; flotation