DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H₂O molecule

Abstract

First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces (MoS₂, Sb₂S₃, Cu₂S, ZnS, PbS and FeS₂) in presence of H₂O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H₂O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H₂O molecule. Hence, the influence of H₂O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.

Keywords

sulfide minerals surfaces / H₂O molecule / relaxation / electronic properties / density-functional theory (DFT) calculation

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