镧氢反应热力学的理论计算

The Thermodynamics Calculation of Lanthanum-Hydrogen Reaction

根据量子力学、热力学与统计物理学和化学反应等理论,通过建立镧氢反应热力学的理论计算模型,并通过计算机模拟计算,获得了243.15 K^333.15 K温度范围内镧氢反应热力学的特性。结果表明,镧氢反应为放热反应,在所计算的温度范围内能够自发进行,温度升高将不利于金属镧吸收氢气反应的进行。

According to quantum mechanics, thermodynamics and statistical physics, and chemical reaction theory, through the establishment of thermodynamic calculation model of lanthanum-hydrogen reaction, and using the method of computer simulation, the thermodynamics characteristics of lanthanum-hydrogen reaction have obtained ranging from 243.15 K to 333.15 K in temperature. The results show that lanthanum-hydrogen reaction is exothermic reaction;it can occur spontaneously in the temperature range of our calculations, and the temperature rise is not conducive to the hydrogen absorption of lanthanum metal.