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

Abstract

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.