Inquire into Co-doped pyrite crystal structure modifications and implications for flotation behavior: A DFT study

Abstract

Cobalt (Co), as a vital strategic resource, is applied widely in battery materials and alloy manufacturing. In minerals, Co is often doped into pyrite by lattice substitution. Co-doped pyrite is typically enriched by froth flotation. However, research on the flotation mechanisms of Co-doped pyrite is limited. Density functional theory was used to investigate the influence of Co doping on the crystal structure of pyrite. The difference in the hydrophobicity and collector adsorption of Co doping in pyrite was discussed. Co replaces Fe in pyrite through lattice substitution to form Co-pyrite. Co-doped pyrite shows increased conductivity and decreased covalent bonding nature of Co-S bonds compared with pyrite. Co doping enhances the surface hydrophobicity of pyrite. The electron transfer between butyl xanthate (BX) and Co-doped pyrite is more intense than that of pyrite. BX mainly interacts with the Co 3d orbitals of Co-doped pyrite through the S 3p orbitals. The interaction mode is bonding, and orbital hybridization occurs. Moreover, BX exhibits more stable adsorption on the surface of Co-doped pyrite than that on pyrite. The presence of water molecules has a minor promotional effect on the adsorption of BX.