A comparative theoretical studies on surface structures and electronic properties of apatite, dolomite and calcite, X.C. Wang, Q. Zhang, and X.Q. Ao

The flotation separation of apatite and calcium-bearing gangue minerals (dolomite and calcite) has always been a problem in phosphate ore mineral processing research. The crystal structure and surface properties of minerals have an important influence on their floatability. In this paper, the theoretical and comparative analysis of the crystal structure and surface electronic properties of apatite, dolomite and calcite were carried out using the first principle calculation based on density functional theory. As a supplement and validation, the surface wettability of three minerals under different flotation conditions were compared and analysed by contact angle test. The results theoretically revealed that the three calcium-bearing mineral surfaces have similar surface electronic properties and thus exhibit similar floatability. In the flotation process, the anion difference between apatite and carbonate gangue should be fully utilised, and the minerals can be separated only after surface modification by flotation reagent. The contact angle test shows that phosphate and carbonate can be separated by using anion flotation collector after surface modification with acid. It is expected that this research is of interest for understanding the surface structure and electronic properties of apatite and carbonate gangue minerals and providing the theoretical basis for surface interaction. Keywords: Apatite, dolomite, calcite, surface structure, electronic property, density functional theory