利用理論計算測儲氫材料鎂鋁硼化合物的結構

探究儲氫材料已成為熱門之研究。在此工作中我們利用密度泛函理論( Density Functional Theroy，DFT ) 中 b3lyp/6-311++g(d,p) 的方法算出 Mg(AlH4)2、Mg(BH4)2 和 Mg(AlH4)(BH4) 的單體和雙聚合體之結構，並且以 Mulliken charge 來分析每個結構的電荷分布。除此之外，我們赤改變其電荷來探索其儲氫量之變化。由計算結果發現 Mg(AlH4)2 之結構有兩個單體，分別是 M1、M2，而 Mg(BH4)2 和 Mg(AlH4)(BH4) 只有一個穩定的結構。Mg(AlH4)2、Mg(BH4)2 和 Mg(AlH4)(BH4) 都有一個以上的雙聚合物，其最穩定的分別為 D1、D1-B、D1-BAlAlB。最後我們改變各個單體的帶電量，發覺每個單體改變電量後分別可以加入 1~4 個 H 原子。

關鍵字

儲氫材料；密度泛函理論

並列摘要

Mg(AlH4)2、Mg(BH4)2 and Mg(AlH4) (BH4) have been recently gained much dinterests as a potential material for hydrogen storage. In this work, we use Density functional theory (DFT) with b3lyp/6-311++g(d,p) to study the monomer and dimer of Mg(AlH4)2、Mg(BH4)2 and Mg(AlH4) (BH4). Our results show that Mg(AlH4)2 has two monomers. Mg(BH4)2 and Mg(AlH4)(BH4) have one monomer. Several structures of dimers of Mg(AlH4)2、Mg(BH4)2 and Mg(AlH4) (BH4) are found. D1、D1-B and D1-BAlAlB are the most structurts of the dimers of Mg(AlH4)2, Mg(BH4)2, and Mg(AlH4)(BH4) respectively. In addition, changing the charge of the monomers can enhance the hydrogen storage up to four hydrogen atoms.

並列關鍵字

DFT ； Hydrogen Storage Materials

參考文獻

22. Newhouse, R. J.; Stavilla, V.; Hwang, S.; Klebanoff, L. E.; Zhang, J. Z. J. Phys. Chem. C2010, 114, 5224−5232.

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4. Basic Research Needs for the Hydrogen Economy. www.sc.doe.gov/bes/hydrogen.pdf (2004) .

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利用理論計算測儲氫材料鎂鋁硼化合物的結構

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