摘要
依据实验数据 ,假定CO2 在金属铀表面吸附氧化初期形成的吸附中间体为UCO2 。根据密度泛函理论(DFT)的Becke3lyp方法计算得UCO2 (C2v构型 )分子的5A1态能量最低 ,这与用原子分子反应静力学与群论确定UCO2 的基电子状态为5A1的结果一致。计算表明 ,CO2 在金属铀表面的吸附是放热反应 ,其吸附量随着温度的升高而不断减少 ,其吸附热在 1atm下为 5 1.6 8kJ .mol-1,该值大于 40kJ.mol-1,故CO2 在金属铀表面的吸附是化学吸附。
The intermediate substance formed in the initial stage when CO 2 is adsorbed on the metallic U is supposed to be UCO 2 according to the experimental data. The minimum energy of UCO 2(C 2V of the configuration) is obtained in the state of 5A 1 by Becke3lyp method of the density functional theory (DFT), which is consistent with that of the statics of atoms and molecules reactions and group theory. The results from calculations indicate that the adsorption of CO 2 on the metallic U is an exothermic reaction and that the adsorbed amount decreases with the elecated temperatures. The adsorptive heat at 1 atm is 51.68 kJ.mol -1 , which is greater than 40 kJ.mol -1 and implies a sort of chemical adsorption for CO 2 adsorbed on the metallic U.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2002年第2期148-152,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金资助项目 ( 10 0 76 0 10 )
