Insight into mineral flotation fundamentals through the DFT method

Flotation is a complex process that occurs in solid–liquid-gas multiphase systems, and its main factors include the minerals, separation medium, as well as various flotation reagents. The study of mineral properties and interactions with other components such as reagents and water lays the basic theoretical foundation for flotation. Density functional theory (DFT) calculations can qualitatively evaluate the exchange of matter and energy between the mineral system and the surroundings and quantitatively characterize these behaviors, which greatly expands the breadth and depth of flotation studies. This review systematically summarizes the advances of flotation research based on DFT studies, including the study of mineral crystal chemistry represented by the theory of lattice defects, mineral surface hydration such as hydrophilicity and hydrophobicity, surface regulation mechanism, and collecting mechanism based on surface adsorption theory. More significantly, it systematically elaborates different types of collectors according to their characteristics and emphatically explains the mechanism of some typical collectors in detail.