摘要
According to the experimental data, there is an intermediate substance that formed in the initial stage of oxidation reaction when water vapor is absorbed onto the metallic uranium. The minimum energy of UOH 2 wich C 2v configuration is obtained in the state of 5A 1 by B3LYP method of the density function theory (DFT), which is consistent with that by statics of atoms and molecules reaction (AMRS) and group theory. The results from calculations indicate that the adsorption of water vapor on the metallic uranium is an exothermic reaction and that the adsorbed amount decreases with the elevated temperatures. the adsorptive heat at 1 atm is -205.474 7 kJ.mol -1 , which indicates a typical chemical adsorption.
According to the experimental data, there is an intermediate substance that formed in the initial stage of oxidation reaction when water vapor is absorbed onto the metallic uranium. The minimum energy of UOH 2 wich C 2v configuration is obtained in the state of 5A 1 by B3LYP method of the density function theory (DFT), which is consistent with that by statics of atoms and molecules reaction (AMRS) and group theory. The results from calculations indicate that the adsorption of water vapor on the metallic uranium is an exothermic reaction and that the adsorbed amount decreases with the elevated temperatures. the adsorptive heat at 1 atm is -205.474 7 kJ.mol -1 , which indicates a typical chemical adsorption.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2002年第4期517-521,共5页
Journal of Atomic and Molecular Physics
关键词
铀
吸收
密度泛函理论
水蒸汽
DFT
Water vapor
Adsorption
Uranium
Density function theory (DFT)
