Theoretical study of the structures of Mg(Al(B)H4)2 clusters
| Autor: | Mu-Lin Lee, 李牧霖 |
|---|---|
| Rok vydání: | 2013 |
| Druh dokumentu: | 學位論文 ; thesis |
| Popis: | 101 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. |
| Databáze: | Networked Digital Library of Theses & Dissertations |
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