Unravelling the performance of oxycarbonyl-thiocarbamate collectors on chalcopyrite using first-principles calculations and micro-flotation recoveries

[Display omitted] •Carbamates from known IBECTC, BBCTC IBBCTC to DFT predicted BECTC, IBIBCTC (84/85)•S1 carbamates atoms react with Cu chalcopyrite atoms to form covalent bonding. (82/85)•DFT and µ-flotation show similar ranking: BBCTC > IBIBCTC > BECTC > IBBCTC > IBECTC (84/85)•Straight carbon chains are better in performance than branched ones on chalcopyrite (85/85)•DFT predicts chalcopyrite recovery by thiocarbamates reliably (64/84) First-principle quantum mechanical density functional theory (DFT) was employed to explore the bonding behaviour, adsorption energies and electronic properties directly related to the reactivity’s of O-butyl-N-ethoxycarbonyl-thiocarbamate (BECTC), O-isobutyl-N-ethoxycarbonyl-thiocarbamate (IBECTC), O-butyl-N-butoxycarbonyl-thiocarbamate (BBCTC), O-isobutyl-N-butoxycarbonyl-thiocarbamate (IBBCTC), and O-isobutyl-N-isobutoxycarbonyl-thiocarbamate (IBIBCTC) with the chalcopyrite (CuFeS2) (112) surface and complimented by micro-flotation recoveries of the chalcopyrite. The partial density of states (PDOS) of the isolated oxycarbonyl-thiocarbamate collector showed that the sulphur atom (S1) was more active and will be more reactive during adsorption. Adsorption of the oxycarbonyl-thiocarbamate collectors preferred the Cu atom over Fe atoms. The adsorption energies and micro-flotation recoveries yielded similar trends and the order followed: BBCTC > IBIBCTC > BECTC > IBBCTC > IBECTC, which showed that BBCTC exhibited the strongest exothermic adsorption. This showed that the adsorption energies that determined how a collector binds to the mineral surface can predict the flotation recoveries. The PDOS and atomic population charges after adsorption showed that both Cu and S1 atoms lose charges (electron donor) forming σ-bonds, and simultaneously, dative π-bonds. The results also showed that BBCTC and BECTC are better collectors for the selective flotation of chalcopyrite minerals and indicated that a straight hydrocarbon chain gave stronger adsorption than a branched hydrocarbon chain.