Structural and Electronic Properties of Smithsonite and Cerussite: A DFT Simulation

In this work, structural and electronic properties of smithsonite (ZnCO3) and cerussite (PbCO3) as the typical lead-zinc oxide minerals is simulated by means of DFT. The calculated results could be concluded as: (1) The density of states (DOS) of Zn atom in ZnCO3 is nearer to the Fermi level than that of Pb atom in PbCO3, suggesting that the Zn atom of ZnCO3 is more active and easier to interact with water molecules and hydroxyl ions. Smithsonite, therefore, could be more readily depressed in the flotation process. (2) The bond population value of Zn-O (0.23) and C-O (0.92) in ZnCO3 is obviously larger than that of Pb-O (-0.01) and C-O (0.85) in PbCO3, indicating that the covalent characteristic of ZnCO3 is stronger than that of PbCO3. (3) It is shown that the charge of Pb (+1.32e) in PbCO3 is more positive than that of Zn (+1.22e) in ZnCO3, suggesting that cerussite is easier to interacting with HS- compared with smithsonite in the flotation process. In summary, the structural and electronic property of smithsonite is completely different with cerussite, leading to the difference of their flotation behaviour.