Applications of first principles in the separation of copper-molybdenum ore

In order to discuss the separation mechanism of copper-molybdenum ore, surface electronic structures of chalcopyrite and molybdenite were studied in the paper, by using First Principles method of quantum chemistry. So, the separation mechanism of thioglycolic acid (TGA) with chalcopyrite and molybdenite was revealed better. The results showed that differences of the electronic structure of chalcopyrite and molybdenite could directly affect their interactions with TGA, such as band structure, density of states, Mulliken populations, and so on. And the frontier orbitals of chalcopyrite and molybdenite were also calculated by Dmol3 after the optimization by CASTEP, from which the interaction energies between minerals and TGA were obtained and compared. So, the essence of flotation separation of copper and molybdenum were well revealed.