原子与分子物理学报, 2002, 19 (4): 517, 网络出版: 2006-05-19
Theoretical study of adsorption of water vapor on surface of metallic uranium
Theoretical study of adsorption of water vapor on surface of metallic uranium
摘要
Abstract
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.
XIONG Bi-tao, MENG Da-qiao, XUE Wei-dong, ZHU Zheng-he, JIANG Gang, WANG Hong-yan, GAO Tao. Theoretical study of adsorption of water vapor on surface of metallic uranium[J]. 原子与分子物理学报, 2002, 19(4): 517. XIONG Bi-tao, MENG Da-qiao, XUE Wei-dong, ZHU Zheng-he, JIANG Gang, WANG Hong-yan, GAO Tao. Theoretical study of adsorption of water vapor on surface of metallic uranium[J]. Journal of Atomic and Molecular Physics, 2002, 19(4): 517.