A molecular analysis on nitrile-based collectors and their application to chalcopyrite flotation

چکیده مقاله

In this research, one of the newest nitrile-based collectors so-called Tecflote-S10, was re-structured to increase its
application in the flotation of copper-bearing sulfide minerals. For this purpose, a systematic theoretical study
was conducted using a self-consistent periodic density functional theory (DFT) calculation to identify the
adsorption properties of several new-designed nitrile-based collectors on the chalcopyrite (100) surface. In the
new collector design, the long hydrocarbon chain of the Tecflote-S10 was replaced with a phenyl ring having
several functional groups in different positions to address the electron-donating effect on the strength of the
adsorption. The electronic properties and reactivity of new-designed collectors were evaluated, and a proper
synthesis route was proposed. Collector-surface interaction and adsorption efficiency of new collectors on
chalcopyrite surface were investigated using adsorption energy, the Fukui function (FF), and partial density of
state (PDOS) analyses. It was found that replacing phenyl ring in the collector structure instead of a long hydrocarbon
chain lead to an improvement in the collector adsorption efficiency. Accordingly, all new-designed
collectors showed higher adsorption ability on chalcopyrite than the Tecflote-S10. However, collectors with
the acronyms Tf(Ph)-3-R5, Tf(Ph)-N-2R1, and Tf(Ph)-N-2R2 with higher adsorption energies compared to others
could be potentially used as a proper alternative in chalcopyrite flotation. To verify the results experimentally,
futuristic adsorption, wettability, and floatability tests will be examined for this study.