In this work, both
the density functional theory (DFT) calculation
and X-ray photoelectron spectroscopy (XPS) were conducted to investigate
the depression mechanisms of cyanide on the flotation performance
of chalcopyrite. The density functional theory calculation results
showed that cyanide could be adsorbed on a chalcopyrite (112) surface
spontaneously, which preferably occurred on the surface Fe–Fe
hollow site. Both C and N atoms of cyanide could bond with Fe atoms
of the chalcopyrite (112) surface, while the interaction of Fe–C
bond was more intense, where the Fe 3d orbital donated electrons to
the hybrid sp orbital of a C atom forming a back-donating bond. XPS
analysis indicated that the chemical interaction between cyanide and
surface Fe atoms occurred, resulting in the generation of a hydrophilic
iron–cyanide complex on the chalcopyrite surface, which deteriorated
the flotation performance of chalcopyrite.
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