低温储罐内常用吸氢剂最佳吸氢比例研究

Study on optimum mass ratio of common hydrogen getters in cryogenic storage tank

以5A分子筛的结构模型为基础,分别构建不同质量比例的5A-PdO&Ag_(2)O(第Ⅰ类)和5A-CuO&5A(第Ⅱ类)模型,并对5A-PdO(85%)&Ag_(2)O(15%)模型进行了验证,具有一定的可靠性。利用巨正则系综的蒙特卡罗(GCMC)方法从微观研究H在5A-PdO&Ag_(2)O和5A-CuO&5A复合吸氢剂中的吸附特性。结果表明:随着金属氧化物质量比例的增加,两类复合吸氢剂的最大吸氢量均出现先增大后减小的趋势;第Ⅰ类复合吸氢剂的最大吸氢量为1.04×10^(-2)m/u,该峰值对应的吸氢剂的质量比例为PdO(84%)和Ag_(2)O(16%);第Ⅱ类复合吸氢剂的最大吸氢量为1.75×10^(-3)m/u,该峰值对应的吸氢剂的质量比例为CuO(89%)和5A(11%);第Ⅰ类吸氢剂的最佳吸氢剂为5A-PdO(84%)&Ag_(2)O(16%),第Ⅱ类吸氢剂的最佳吸氢剂为5A-CuO(89%)&5A(11%)。

Based on the structural model of 5 A molecular sieve,the different mass ratio of 5 A-PdO&Ag_(2)O(typeⅠ)and 5 A-CuO&5 A(typeⅡ)models were constructed respectively.The model of 5 A-PdO(85%)&Ag_(2)O(15%)was validated,indicating it is reliable.The adsorption characteristics of Hin 5 A-PdO&Ag_(2)O and 5 A-CuO&5 A composite hydrogen getters were studied by using the Grand Canonical Monte Carlo(GCMC)method.The results show that with the increase of metal oxide mass ratio,the maximum hydrogen adsorption of the two kinds of composite hydrogen getters increase first and then decrease.The maximum hydrogen adsorption capacity of typeⅠcomposite hydrogen getter is 1.04×10^(-2)m/u,and the corresponding mass ratio is PdO(84%)and Ag_(2)O(16%).The maximum hydrogen adsorption capacity of typeⅡcomposite hydrogen getter is 1.75×10^(-3)m/u,and the corresponding mass ratio of the peak value is CuO(89%)and 5 A(11%).The best hydrogen getter of classⅠis 5 A-PdO(84%)&Ag_(2)O(16%),and the best hydrogen getter of classⅡis 5 A-CuO(89%)&5 A(11%).