N,O,S取代2-巯基苯基黄铜矿捕收剂性质影响的第一性原理研究

采用密度泛函理论分析了2-巯基苯并噻唑(MBT)、2-巯基苯基恶唑(MBO)和2-巯基苯基咪唑(MBI)三种螯合捕收剂的电子结构,系统地研究了分别取代N、O、S原子对捕收剂的性质的影响.研究结果表明:MBO费米能级附近主要由硫原子贡献组成,S1、S2原子具有较高活性,表现出更强的电子活性,说明MBO的捕收性和选择性比其...

First-principles Study on the Effect of N,O, S Substituted 2-Mercaptophenyl Collectors

The electronic structures of 2-mercaptobenzothiazole (MBT), 2-mercaptobenzothiazole (MBO) and 2-mercaptobenzothiazole (MBI) chelated collectors were analyzed by density functional theory. The effects of substituting N, O and S atoms on the properties of the collectors were systematically studied. The results show that MBO is composed of sulfur atoms near the Fermi level. S1 and S2 atoms are highly active and exhibit stronger electronic activity, indicating that MBO has stronger collection and selectivity than other two kinds of collectors. The interaction between MBO and minerals is the strongest through frontier orbit calculation, which can well explain the difference of the three chelating collectors. In the experiment, when three chelating collectors flotation chalcopyrite and pyrite, the recovery of chalcopyrite by MBO, MBT and MBI is 88%, 63% and 42% respectively, and the recovery of pyrite is less than 20%. The best flotation recovery reagent is MBO. Therefore, the collector MBO replacing O atom has the best selectivity for chalcopyrite, with stronger collecting ability and higher flotation recovery. The results provide theoretical guidance for further understanding the difference of flotation ability between chalcopyrite and pyrite and the development of new reagents.