The sulfidation-flotation of Fe-bearing smithsonite is still a challenge in practice. Currently, theoretical understandings on reagents adsorption on impurity-bearing mineral surface are still lacking. Here we first systematically investigated the adsorption of HS on perfect and Fe-impurity smithsonite (1 0 1) surfaces in the absence and presence of H₂O by density-functional theory (DFT). We found Fe-impurity dramatically changed the structure and electronic properties of smithsonite surface. In the absence and presence of H₂O, the adsorption energies of HS on Fe-bearing smithsonite surface were all lower than those of perfect surface. The Mulliken bond populations and DOS analysis results showed that the formed Fe-S bonds on Fe-impurity smithsonite surface were less stable than the Zn-S bonds formed on the perfect surface. Meanwhile, the competitive adsorption capacity of H₂O and HS on perfect and Fe-impurity surfaces was different. The interaction of H₂O and HS to TZn site on perfect surface was in the order of HS > H₂O while that to TFe site on TFe-impurity surface was H₂O > HS, and the adsorption of HS was depressed. Furthermore, S-OH was contained in the sulfidation product of BFe-impurity surface, and the hydrophobicity of the formed sulfidation film greatly decreased, which was also not conducive to the sulfidation-flotation.

含铁菱锌矿的硫化浮选在实践中仍是一个挑战。目前，关于试剂在含杂质矿物表面吸附的理论认识尚缺乏。在这里，我们首先通过密度泛函理论 (DFT)系统地研究了在不存在和存在 H ₂ O的情况下，HS 在完美和 Fe 杂质菱锌矿 (1  0  1) 表面上的吸附。我们发现 Fe 杂质极大地改变了菱锌矿表面的结构和电子特性。在不存在和存在 H ₂的情况下O，HS在含铁菱锌矿表面的吸附能均低于完美表面。Mulliken键群和DOS分析结果表明，在Fe-杂质菱锌矿表面形成的Fe-S键不如在完美表面形成的Zn-S键稳定。同时，H ₂ O 和HS 在完美表面和Fe 杂质表面上的竞争吸附能力是不同的。H ₂ O 和 HS 与完美表面上的 TZn 位点的相互作用按 HS > H ₂ O的顺序进行，而与 TFe-杂质表面上的 TFe 位点的相互作用为 H ₂O > HS，HS 的吸附受到抑制。此外，BFe-杂质表面的硫化产物中含有S-OH，形成的硫化膜疏水性大大降低，也不利于硫化-浮选。