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A detailed chemical kinetic model of aluminum oxidation in gas phase has been constructed. Quantum chemical calculations are performed for obtaining molecular structures of intermediates on the reaction pathways. DFT level calculation is applied to search intermediates and transition states, and CBS-QB3 method is applied to calculate highly accurate potential energies. The rate coefficients of each reaction paths were also calculated based on VTST or RRKM theory for constructing the detailed chemical kinetic model. 76 elementary reactions were investigated for AlxOy intermediates, and chemical kinetics analysis was performed to find the major route of oxidation to Al8O12 as the final product of this model. The mainstream of oxidation and formation of large size AlxOy molecules were discussed on the model, and it was found that AlO, Al2O, and Al2O2 are important intermediates to form Al2O3 or Al2O4 as precursors for Al4O6.

A detailed reaction mechanism for the oxidation of aluminum with CO2 in the gas phase has been investigated. Quantum chemical calculations were performed to obtain molecular structures of reaction intermediates and transition states on the reaction pathways. A highly accurate method was applied to calculate potential energies and thermodynamic properties for the molecular structures. The rate coefficients of each reaction path were also obtained from calculations on the chemical reaction theory. A detailed chemical kinetic model was constructed from obtained rate coefficients and thermodynamic properties of molecules. Chemical kinetic analysis showed the Al + CO2 ⇔ AlO + CO reaction and Al2 + CO2 ⇔ Al2O + CO reaction were predominant in that reaction system.