A novel compound 4-amino-5-mercapto-1,2,4-triazole was first synthesized, and its selective adsorption mechanism on the surface of chalcopyrite was comprehensively investigated using UV–vis spectra, zeta-potential, Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy measurements (XPS), time-of-flight secondary ion mass spectrometry (ToF-SIMS), and first principles calculations. The experimental and computational results consistently demonstrated that AMT would chemisorb onto the chalcopyrite surface by the formation of a five-membered chelate ring. The first principles periodic calculations further indicated that AMT would prefer to adsorb onto Cu rather than Fe due to the more negative adsorption energy of AMT on Cu in the chalcopyrite (001) surface, which was further confirmed by the coordination reaction energies of AMT-Cu and AMT-Fe based on the simplified cluster models at a higher accuracy level (UB3LYP/Def2-TZVP). The bench-scale results indicated that the selective index improved significantly when using AMT as a chalcopyrite depressant in Cu−Mo flotation separation.

中文翻译：

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黄铜矿上4-氨基-5-巯基1,2,4-三唑作为浮选剂的吸附机理

首先合成了一种新型的化合物4-氨基-5-巯基-1,2,4-三唑，并利用紫外可见光谱，ζ-电势，傅立叶变换红外光谱法研究了其在黄铜矿表面的选择性吸附机理（ FTIR），X射线光电子能谱测量（XPS），飞行时间二次离子质谱（ToF-SIMS）和第一原理计算。实验和计算结果一致表明，AMT会通过形成五元螯合环而化学吸附到黄铜矿表面。第一原理的周期性计算还表明，由于AMT在黄铜矿（001）表面中的Cu上具有更大的负吸附能，AMT倾向于吸附在Cu上而不是Fe上，基于简化的簇模型，在更高的准确度水平下（UB3LYP / Def2-TZVP），AMT-Cu和AMT-Fe的配位反应能进一步证实了这一点。基准结果表明，当使用AMT作为Cu-Mo浮选分离中的黄铜矿抑制剂时，选择性指数显着提高。