以理論計算研究鋰硼氫化物的團簇結構和儲氫量

Computational Study on the Structures of (LiBH4)n，n=1~12 Clusters for Hydrogen Storage

詹鎮瑋(CHEN-WEI CHAN)

指導教授 ： 陳欣聰

中原大學/理學院/化學研究所/碩士(2014年)

https://doi.org/10.6840/cycu201400105

摘要

本研究是使用密度泛函理論的B3LYP/6-311g++(d, p)方法去計算、預測鋰硼氫化物團簇的結構、頻率、能量等。(LiBH4)n clusters已被認為是一個候選儲存材料之ㄧ，我們發現每個團簇有多種異構物。為了提高 (LiBH4)n clusters的儲氫能力，增加了多餘的電子在這些異構物中，分別去計算帶1個、2個負電荷的情況下得到穩定幾何結構。從計算結果我們發現氫的儲存容量以及重量百分比，可以用外加的電子去改善。此外我們還做了電荷分析。

關鍵字

儲氫材料 ； 鋰硼氫化物團簇 ； DFT 理論計算.

並列摘要

In the present study, we used density functional theory with B3LYP/6-311g++(d, p) method to calculate the structures, frequencies and energies of (LiBH4)n, n=1~12 clusters which has been known as a candidate hydrogen storage materials. We found that each cluster has several isomers. In order to enhance the hydrogen storage capacity of (LiBH4)n clusters, we added excess electrons to(LiBH4)n clusters. Our calculations show that the hydrogen storage capacity as well as the weight percent is improved with the existence of excess electrons. In addition, we also analyzed the distribution of the charge.

並列關鍵字

DFT calculation. ； hydrogen storage materials ； LiBH4 cluster

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