Citation: | WANG Jizhen, SUN Zhaohui, BAI Junzhi. Research on Crystal Anisotropy and Surface Properties of Smithsonite[J]. Conservation and Utilization of Mineral Resources, 2021, 41(2): 1-6. doi: 10.13779/j.cnki.issn1001-0076.2021.02.001 |
On basis of density functional theory and population of broken bond theory, the chemical bond properties and anisotropic surface broken bonds were studied, and the common cleavage planes was determined. The results showed that the strength of Zn-O bond is lower than that of C-O bond, and the broken of Zn-O bond occurs firstly during the minerals cleavage. The broken bond population is positively correlated with the surface energy when only Zn-O bond broken on each crystal plane, but there is no corresponding relationship between the broken bond population and the surface energy when both C-O and Zn-O broken occur at the same time.The surface energy and broken bond population indicted that (104), (018) and (214) surfaces are the most common surfaces for smithsonite. The activity of Zn site at (018) and (214) surfaces is greater than that at (104) surfaces. The analysis also showed that the active sites on the surface of calcite and dolomite are arranged in the same space, and the chemical properties of the metal sites on the surface are the important factors that determined the mineral separation and efficient agent screening.
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Crystal structure of smithsonite
XRD pattern of smithsonite
Atomic distribution on different crystal planes of smithsonite (Red- O, Black- C, Blue- Zn; The green line range are surfaces)
Relationship between broken bond density and surface energy of smithsonite
Slab model of smithsonite commoncleavage surface(Red- C, Black- C, Blue- Zn; From left to right are (104) (018) (214))
Atomic distribution on (104) plane for smithsonite(left), dolomite(middle) and calcite(right)