近年來隨著環保意識抬頭以及原油價格的高漲，替代能源的使用與相關技術發展變得刻不容緩。以金屬氫化物做為氫氣能源的吸附和釋放，為目前最安全和最有潛力的方法。本研究以氫能的儲存做為研究主題，我們參考前人研究結果，以巨觀方程式對鎂基金屬氫化物顆粒的儲氫性能，作理論建模和數值模擬。在理論模型中，我們將氫氣的質量擴散係數和表面濃度與體濃度的界面平衡，以Arrhenius方程式表示為溫度的函數，定性說明了壓力-組成-溫度曲線(PCT curve)的趨勢。我們也討論了溫度、壓力和金屬氫化物粒徑等因素對於儲氫性能的影響，並且透過我們的理論模型都得到了合理的預測結果。本研究之成果應可增進吾人對於金屬氫化物吸、釋氫行為的之瞭解與性能預測。

Due to increased environmental consciousness and crude oil price, it has become extremely urgent to exploit alternative energy sources. Among current options, hydrogen energy appears to be a promising alternative energy source, but its storage and transport still present some challenges. Yet using metal hydrides for hydrogen storage appears to be the safest and most promising method. This work therefore is devoted to the theoretical modeling and numerical simulation for the hydrogen storage characteristics (such as the charging/discharging time and hydrogen weight percentage) of Mg-based hydride particles. In our model, the mass diffusion coefficient of hydrogen in the particle and the interface segregation coefficient of hydrogen concentration are related to temperature by Arrhenius-type equations, with the relevant parameters determined by fitting the numerical results of the model with existing experimental data. A systematic parameter study is carried out, and the results offer a qualitative explanation for the form of the pressure-concentration-temperature (PCT) curve of typical metal hydrides. Moreover, the effects of temperature, pressure, and the particle grain size on the hydrogen storage characteristics are examined. Generally speaking, our model offers good predictions, and helps provide some insights into the hydrogen storage characteristics of metal hydrides.

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