“…The separation process of pyrite is mainly based on flotation, mineral flotation is based on the difference in hydrophilicity of the mineral surface to achieve the separation of different minerals [3, 4], commonly used in the flotation of pyrite collector xanthate, dithiophosphate, and so on [5, 6], of which xanthate is the most important and most widely used collector in pyrite flotation [3, 7–9]. Therefore, in recent years, the mechanism of the action of xanthate on the mineral surface has received the attention of many researchers, mainly through Fourier transform infrared spectroscopy (FTIR) [8], x‐ray photoelectron spectroscopy (XPS) [1], secondary ion mass spectrometry (SIMS), x‐ray diffraction (XRD) [10], microcalorimetry [11], and other physicochemical means, and the majority of them believe that a single xanthate and pyrite metal xanthates and double xanthates are formed after interaction and the products are co‐adsorbed on the pyrite surface [12, 13]. However, with the development of quantum theory, the theoretical study of density functional theory (DFT) as a new method applied to the flotation process found that the action of reagents on the mineral surface is not only simple interactions between ions [9, 14, 15], but mainly the coordination between reagents and the mineral surface [1, 7, 11, 16].…”