金属镍吸附氢同位素的量子力学计算(二)——溶解度的计算方法

Quantum mechanical calculation of the adsorption of hydrogen isotopes on metallic nicke(二)——solubility calculation

本文讨论了气固多相反应的一般条件 ,同时 ,根据文献 [1]的H2 -Ni系统的平衡压力 ,进一步计算H2 在Ni(β)中的溶解度为 338.11～ 96 6 .5 5 cm3cm3 atm1/ 2 ,溶解热为 - 4 0 6 4 .0 6～ - 4 316 .2 4cal以及溶解度系数公式为S =T0 .4648exp 4 894 .33RT ,均与文献相合。这也表明文献 [1]所建议的电子振动近似法的正确性。

Based on the equilibrium pressure of H_2-Ni(α,β) system given by, present work reports the calculation of solubility of H_2 in solid Ni(β), the solubility is 338.11～966.55 cm^3/cm^3 atm^(1/2), heat of solution is -4 064.06～-4 316.24 cal and solubility coefficient S=T~~^(0.464 8) exp4 894.33RT which are in agreemert with. This confirms further that the proposal of electron-vibration motion appoximation is quite acceptable.