原子能科学技术Issue(2)：250-254,5.DOI:10.7538/yzk.2015.49.02.0250
氢-水同位素交换反应热力学理论研究
Thermodynamics Study on Hydrogen and Water Isotopic Exchange Reaction
钟正坤 1张莉 2孙颖 1朱正和 2陈银亮1
作者信息
- 1. 中国工程物理研究院核物理与化学研究所，四川绵阳 621900
- 2. 四川大学原子分子物理研究所，四川成都 610065
- 折叠
摘要
Abstract
Thermochemical quantities and equilibrium constants for six isotopic exchange reactions between hydrogen and water vapor were obtained through the geometrical optimization and vibration frequency calculations by ab initio .The results show that the calculated equilibrium constants of HD‐H2 O isotopic reaction agree well with existing literature data within a reasonable relative deviation of less than 6% under the condi‐tions of 283.2‐373.2 K and 0.1 M Pa .关键词
氢同位素交换/热力学/从头计算法Key words
hydrogen isotopic exchange/thermodynamics/ab initio分类
能源科技引用本文复制引用
钟正坤,张莉,孙颖,朱正和,陈银亮..氢-水同位素交换反应热力学理论研究[J].原子能科学技术,2015,(2):250-254,5.
