Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Ce-bearing Aerosol Particle Formation

We obtained the reaction mechanism of cerium with oxygen by means of density functional theory (DFT) under the explosive or detonation situation. The energy level order of cerium was calculated and the potential energy profile was plotted. The properties of the bonds of all special structures in the reaction path were analyzed using the method of the electron localization function (ELF). The results indicate that the final reaction pathway can be expressed as Ce+O 2 →FC→TS→IM→O-Ce-O, and the formation of Ce 2 O 3 has not been found. In addition, the ELF diagram of the final product CeO 2 shows that Ce bonds with both O atoms and the bond angles increase significantly.