Abstract
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.
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