DFT Study on the Interaction Between Flotation Agents and Lepidolite-1M Surfaces

The surface chemical properties of Lepidolite-1M crystals are closely related to their flotation properties. This paper uses density functional theory (DFT) to analyze the band structure, population, and state density of ideal Lepidolite-1M crystals. The results show that lepidolite-1M is an insulator, and its most probable positively charged active site is Al, and its negatively charged active sites are O and F. To further investigate the adsorption mechanism of Lepidolite-1M during comminution and flotation processes, we calculated the surface energy, population, state density, and differential charge density of its most common (001) surface. The results show that its surface energy is 0.9934 J/m2, occurred in the valence electron configurations, population values, and bond lengths of the surface atoms. Furthermore, oxygen atoms on the (001) surface showed different activities, with F and O atoms in the lithium-rich region showing significant electron enrichment. Overall, our results demonstrated that anion collectors react mainly with the Al sites on the surface of Lepidolite-1M, and the cationic collectors and metal ion activators can be adsorbed on the surface of Lepidolite-1M to produce better trapping and activation capabilities.