The anisotropy of molybdenite planes: Analysis based on the adsorption behaviors of reagent and H2O

• Edge plane has higher activity than basal plane. • The hydrophobicity of planes is further confirmed at the atomic level. • The action of molybdenum atoms is mainly attributed to Mo 4d orbitals. • Water has negligible effect on properties of basal plane. • Water can effect the properties of edge plane. Multiple planes with different properties are exposed after the comminution of molybdenite because of the anisotropy of molybdenite. Study on the properties of different planes is of great significance to enhance the comprehensive utilization of molybdenite, especially in flotation. In order to explore the properties of different planes, the two main planes of molybdenite (basal plane and edge plane) are respectively taken as the research object in this paper, and the properties of planes are expressed using DFT through the adsorption behaviors of a new reagent named DTC-CTS and water molecules. The results show that edge plane has higher activity than basal plane. This is because there are exposed molybdenum atoms on the edge plane, and the sulfur atoms in DTC-CTS and oxygen atoms in water molecules are easy to react with the exposed molybdenum atoms. While the activity of basal plane is low because of the hinderance effect of sulfur atoms in the skin layer. The different adsorption behaviors of water molecules on molybdenite planes verified the hydrophobicity of different planes. In addition, the results also show that the water can affect the DTC-CTS adsorption on edge plane. Water can enhance interaction between single-bond sulfur atom and molybdenum atom, and weaken the interaction between double-bond sulfur atom and molybdenum atom on edge plane.