Theoretical study of the structures of Mg(Al(B)H4)2 clusters

• Main Authors: Mu-Lin Lee, 李牧霖
• Other Authors: HSIN TSUNG CHEN
• Format: Others
• Language: zh-TW
• Published: 2013
• Online Access: http://ndltd.ncl.edu.tw/handle/37197278769729248076

碩士 === 中原大學 === 化學研究所 === 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.