基于密度泛函理论(DFT),采用线性缀加平面波展式结合改进的局域轨道方法(APW+lo)与量子化学热力学函数关系,计算LaNi5晶胞逐次吸1到7个氢过程中的标准摩尔反应吉布斯函数,从而得到333 K,373 K两个温度下平衡压的变化曲线,计算得到的模拟平台压与实验结果基本一致。 Based on the density functional theory (DFT), the standard of LaNi5 unit cell absorption of 1 to 7 hydrogen atoms is calculated by using the linearly-added plane wave expansion combined with the improved local orbit method (APW + lo) and the quantum chemical thermodynamic function Moore reaction Gibbs function, so as to get the equilibrium pressure curve of 333 K, 373 K two temperatures, the calculated simulation platform pressure and the experimental results are basically the same.