摘要
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+O2→ FC→TS→IM→O-Ce-O, and the formation of Ce2O3 has not been found. In addition, the ELF diagram of the final product CeO2 shows that Ce bonds with both O atoms and the bond angles increase significantly.
作者
XIE Bo
WANG Qingqing
LONG Xinggui
HU Sheng
GAO Tao
谢波;WANG Qingqing;龙兴贵;HU Sheng;GAO Tao(Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621999,China;Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China)
