The intricate grinding process exposes various cleavage surfaces of mineral particles. This paper systematically investigates the structural characteristics of exposed malachite crystal surfaces and the adsorption behavior and mechanism of hydroxamic acid and water molecules using first-principle density functional theory. The study reveals anisotropic surface energies among crystal surfaces, ranked as \((201)>(100)>(110)>(001)>(010)>(\bar{2}01)\) . The adsorption of hydroxamic acid and water molecules on malachite surfaces also exhibited anisotropy. The difference in adsorption strength between hydroxamic acid and water molecules on the six exposed surfaces followed the order of \((110)>(100)>(010)>(001)>(\bar{2}01)>(201)\) , and the resistance of water molecules to the adsorption of hydroxamic acid on the six exposed surfaces was \((110)>(\bar{2}01)>(010)>(201)>(001)>(100)\) . It indicates that the reagent exhibits a strong competitive advantage in adsorption on the (100) surface, and the hindrance of water molecules to reagent adsorption is relatively small, which is favorable for flotation. This study provides theoretical references and innovative insights for the precise design of flotation reagents, as well as for the meticulous optimization of mineral surface interfaces, with the objective of enhancing flotation separation.
