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

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)

机构地区：[1]Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621999,China [2]Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2020年第3期501-505,共5页武汉理工大学学报（材料科学英文版）

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.

关 键 词：Ce oxidation reaction mechanism electronic localized function aerosol particles 

分 类 号：O648.18[理学—物理化学]