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A novel process that the combination of vacuum decomposition and acid leaching was proposed. The influence of distillation times, diameter and thickness of the feeding material on the mass fraction of Molybdenum (Mo) and sulphur (S) in residual was investigated. The influence of leaching temperature, leaching time, concentration of hydrochloric acid solution, and ratio of liquid to solid on leaching rates of Mo and S in acid leaching process was also investigated. Due to the fact that SO2 emission happening in the long process of traditional molybdenum metallurgy could be avoided in this novel method, this combination process was environmentally-friendly. Molybdenum powder was obtained through handling molybdenite concentrate under the optimal condition parameters, and the mass fraction of Mo reached 98.29 wt%. So it’s feasible to produce molybdenum powder from molybdenite concentrate by using this new method.

In this research, thermodynamic analysis and CASTEP package of the Material Studio program which is based on density functional theory (DFT) formalism were used to study the carbothermic-chlorination (AlCl3) reaction of Al2O under vacuum. Thermodynamic calculations indicated that AlCl(g) can be generated by carbothermic-chlorination process at 1760K and 60Pa. The interaction of Al2O and AlCl3 with C showed that the chemical adsorption of Al2O and AlCl3 did take place on C(001) crystal plane, at the same time, new chemical bond have been formed between Al atom dissociated from Al2O and Cl atom dissociated from AlCl3 molecule. The result, after 1ps dynamics simulation, indicated that adsorbed AlCl and CO molecules have been generated in Al2O-AlCl3-C system, and they would escape from C surface after a longer period of dynamics simulation time. It means that the reaction of Al2O and AlCl3 with C can be carried out under given constraint condition.