稀土吸氢反应热力学计算模型及应用

The Thermodynamic Computational Model and Its Application for Rare Earth Hydrogenation Reaction

摘要: 根据量子力学、热力学与统计物理学和化学反应等理论，建立了稀土氢反应热力学的理论计算模型，并编制相应的计算软件，应用于几种储氢轻稀土金属La、Ce、Pr、Nd、Sm与氢反应热力学的计算，获得了La、Ce、Pr、Nd、Sm与氢反应热力学的特性，结果表明La、Ce具有比Pr、Nd、Sm更好的吸氢特性，可作为稀土储氢的重点研究材料。

Abstract: According to quantum mechanics, thermodynamics and statistical physics, and chemical reaction theory, the thermodynamics computational model of rare earth hydrogenation reaction is estab-lished, and the corresponding computational software is developed and used in the thermody-namics calculations of hydrogenation reactions of light rare earth metals La, Ce, Pr, Nd, Sm. The thermodynamic characteristics of these hydrogenation reactions show that La and Ce have better properties of hydrogen absorption than Pr, Nd, Sm, so La, Ce are the main study objects of hydrogen storage material of rare earth.