Calculation of first principles of electron structure of Fe²⁺ doped sphalerite and its influence on mineral leaching

The first principle plane wave super-soft pseudo potential method based on density functional theory (DFT) was used to calculate the crystal structure and electronic structure of zinc blende structure with pure ZnS and doped Fe²⁺. The effect of doping Fe²⁺ on the energy band structure and electronic density of States of ZnS crystal was analyzed. The results showed that the electron density near the Fermi level of the doping system mainly came from the Fe 3d electrons. The loss of electrons on The S atom was enhanced, which resulted in accelerating the dissolution of the Zn-S bond. ZnS was dissolved by chemical and electrochemical methods in the acidic system. When the impurity iron content was low, the main method was chemical. With the increase of the impurity iron content (Fe% < 20%), the electrochemical solubility was enhanced. To this end, the two methods can accelerate the dissolution of zinc sulfide minerals and improve the leaching efficiency of zinc.