Thermodynamic Analysis and Dynamic Simulation on Carbothermic Chlorination Reaction of Al 2 O under Vacuum

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.