儲氫合金原理為將氫氣以物理或化學的方式儲存於合金之中，因為其零污染且容易取得的特性使之被認為有著高度發展的潛力。其中氫化鎂具有理論儲氫值高且價格低廉等等優異條件，但缺點在於放氫溫度過高(380°C)及吸放氫動力性質差，現今主流的改善方法為在合金中添加過渡元素或過渡金屬氧化物來改善儲氫性質。在本文中，添加氫化鈦、鈀以及二氧化鋯於氫化鎂中作為實驗主體，探討對於儲氫性質的影響，並輔以第一原理法參雜過渡元素於氫化鎂中，研究參雜過渡元素後結構之穩定性。
實驗部分以氫化鎂為主體，分別添加 TiH2、Pd、ZrO2 ，並以行星式球磨機合成下列三種材料： 2MgH2+TiH2+5wt%ZrO2、2MgH2+Pd+5wt%ZrO2 、2MgH2+TiH2+Pd+5wt%ZrO2 ，球磨後的產物先以XRD分析其晶相以及合成產物，再以SEM觀察其顯微結構，之後再以TGA儀及PCT儀觀測各合金之熱力學及動力學性質。模擬部分則採用第一原理法，計算參雜各過渡元素之後，儲氫合金之態密度以及結構穩定度等各項性質。
實驗結果可得幾項簡單結論：(1) Pd/Zr化合物推測為增加吸氫量的產物，且有助於在高溫吸氫。而在低溫吸氫部分，則是Ti/Zr化合物影響較大。(2)Mg/Pd以及Pd/Ti化合物會降低放氫溫度，為影響放氫溫度的主因。(4) Van’t Hoff圖可算出三者的解離焓，解離焓越大代表越不易解離，放氫溫度越高，與DSC/TGA分析結果一致。
模擬結果可得以下結論：(1)合金形成焓負值越大代表結構越穩定，亦即越不易解離出氫氣，與放氫溫度及解離焓趨勢一致。(2)態密度圖中相同能量下的原子軌域雜化可分別對應XRD分析中的新化合物產生。

Because of the lack of energy, hydrogen storage materials have been highly focused in these days. The research is devoted on Magnesium-Based Hydrogen Storage Alloy with transition element addition, and it’s divided into two parts in the article.
The first part is about experiments that observing the influence on hydrogen kinetic and thermodynamics performance with TiH2、Pd、ZrO2 and adding into MgH2.By mechanical alloying 2MgH2+TiH2+5wt%ZrO2,2MgH2+Pd+5wt%ZrO2 ,and 2MgH2+TiH2+Pd+5wt%ZrO2 are well mixed respectively. Then, the crystal phases and structure of these samples are analyzed by XRD and SEM, additionally, TGA/DSC and PCT measure the capacity, kinetic cycles and the temperatures of hydrogen abs/des-orption
The second part calculates the most stable structure of with Ti, Pd, and Zr doped by first principle. The stability of structures after doping decreases, it means the dehydrogenation ability increases, From the electronic structure, the energy gap decreases after doping, it represents that the bonding between Mg and H atoms weakens, and H2 gas dissociation more easily from the magnesium alloys

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