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通过红外光谱分析和密度泛函理论对2-巯基苯骈噻唑(MBT)与黄铜矿和闪锌矿表面的作用机理进行研究。红外光谱分析结果表明,当药剂与矿物作用后,黄铜矿表面出现MBT的特征峰,包括C=N,C=N-S和C-S的伸缩振动峰,其表面出现吸附产物CuMBT;但是,在闪锌矿表面未发现药剂MBT的特征峰。MBT以硫酮分子形式存在时更稳定,N原子和环外S原子易与金属发生反应,为反应活性位点。与闪锌矿(110)面相比,MBT更容易吸附在黄铜矿(112)面,它是通过五元环外的S原子的p和s轨道与Cu原子的d轨道形成正配键,从而在黄铁矿表面发生吸附。在真空条件下,以硫酮分子形式存在的MBT很难自发地吸附在闪锌矿(110)面。
The mechanism of action of 2-mercaptobenzothiazole (MBT) on the surface of chalcopyrite and sphalerite was investigated by infrared spectroscopy and density functional theory. The results of FTIR showed that the characteristic peaks of MBT, including the stretching vibration peaks of C = N, C = NS and CS, appeared on the surface of chalcopyrite when the agent interacted with minerals, and the adsorption product CuMBT appeared on the surface of chalcopyrite. However, Minerals did not find the characteristic peak of MBT. MBT is more stable when it exists in the form of thioketone, and the N atoms and the exocyclic S atoms react easily with the metal, which is a reactive site. Compared with the (110) facets, the MBT adsorbs more easily on the chalcopyrite (112) surface and forms a positive bond with the p or s orbital of the S atom outside the five-membered ring and the d orbital of the Cu atom, Adsorption occurs on the pyrite surface. Under vacuum conditions, MBT in the form of thioketone hardly adsorb spontaneously onto the (110) face of the sphalerite.