Effect of Transition Metal Impurities on the Adsorption of Flotation Reagents on Pyrite Surface "Mining, Metallurgy & Exploration (2021)"

Pyrite is one of the most common sulfide minerals on earth, which is usually grown with chalcopyrite and other sulfide minerals. In flotation practice, pyrite from different mines or different sections in a same mine may have different flotation behaviors. This is because the pyrite crystal contains lattice defect, including ionic vacancy and lattice impurity. The present work investigates the effects of three typical 3d transition metal (Co, Ni, and Fe) on the adsorption of CH3OCS2 −, OH−, and CN− on pyrite surface by density functional theory (DFT) calculations. Calculated results show that Co impurity reduces the adsorption energies of CH3OCS2 − and CN− on the surface of pyrite, while Ni and Cu impurities significantly increase the adsorption energies of CH3OCS2 − and CN− on the surface of pyrite. Co impurity has small influence on the adsorption of OH−, but Ni and Cu impurities significantly increase the adsorption energies. Calculations on Mulliken charge population of Co2+, Ni2+, and Cu2+ indicate that the Mulliken charges of Co2+, Ni2+, and Cu2+ after OH− adsorption are more than those after CN− adsorption. This suggests that the ionic property of the M-OH- coordination bond is greater than that of M-CN- coordination bond, while covalent bonding of M-CN- coordination bond is greater than that of M-OH- coordination bond. The adsorption results are discussed based on coordination field theory (CFT).