Detailed understanding of the mechanism of interaction between collector molecules and gold and copper bearing minerals is essential to design novel ligands for enhanced recovery of these precious metals from their ores. Density functional theory calculations reveal that while the (0 0 1) and (1 0 0) surfaces of chalcopyrite undergo significant reconstruction, only rearrangement of atoms occurs on the (1 1 0), (1 1 2) and pyrite (1 0 0) surfaces. The thione tautomer of the well-known ligand, 2-mercaptobenzothiazole (MBT), adsorbed stronger on both pyrite and chalcopyrite surfaces than the thiol form, consistent with the quantum chemical descriptors such as larger E_HOMO, smaller E_LUMO and smaller E_gap of thione. However, the adsorption of thione was stronger on pyrite due to the formation of Fe-S bonds with both the endo and exo-cyclic sulphur atoms while only one Fe-S exocyclic bond was formed on chalcopyrite. Such differential binding explains the observed selectivity of MBT towards pyrite in flotation. Insights from this work not only aid in understanding the mechanism of interaction of ligands with mineral surfaces, but also provides us a way to rationally design ligands with enhanced efficiency for selective recognition and separation of target minerals.

详细了解捕收剂分子与含金和铜矿物之间的相互作用机制对于设计新型配体以提高从矿石中回收这些贵金属至关重要。密度泛函理论计算表明，虽然黄铜矿的 (0  0  1) 和 (1  0  0) 表面经历了显着的重构，但仅在 (1  1  0)、(1  1  2) 和黄铁矿 (1  0  0 )上发生原子重排) 表面。众所周知的配体 2-巯基苯并噻唑 (MBT) 的硫酮互变异构体在黄铁矿和黄铜矿表面上的吸附比硫醇形式更强，这与量子化学描述符如较大的 E _HOMO、较小的 E 一致_LUMO和较小的硫酮E_间隙。然而，硫酮的吸附由于铁-S键与内型和两者的形成是在黄铁矿更强外型-环硫原子而形成黄铜矿只有一个的Fe-S环外键。这种差异结合解释了观察到的 MBT 对浮选中黄铁矿的选择性。这项工作的见解不仅有助于理解配体与矿物表面相互作用的机制，而且还为我们提供了一种合理设计配体的方法，以提高选择性识别和分离目标矿物的效率。