[Ca(BH4)2]n clusters as hydrogen storage material: A DFT study
- 作者: Han C.1, Dong Y.1, Wang B.1, Zhang C.1
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隶属关系:
- Shanxi Normal University
- 期: 卷 90, 编号 10 (2016)
- 页面: 1997-2005
- 栏目: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/168845
- DOI: https://doi.org/10.1134/S0036024416100071
- ID: 168845
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详细
Calcium borohydride is widely studied as a hydrogen storage material. However, investigations on calcium borohydride from a cluster perspective are seldom found. The geometric structures and binding energies of [Ca(BH4)2]n (n = 1–4) clusters are determined using density function theory (DFT). For the most stable structures, vibration frequency, natural bond orbital (NBO) are calculated and discussed. The charge transfer from (BH4) to Ca was observed. Meanwhile, we also study the LUMO–HOMO gap (Eg) and the B–H bond dissociation energies (BDEs). [Ca(BH4)2]3 owns higher Eg, revealing that trimer is more stable than the other forms. Structures don’t change during optimization after hydrogen radical removal, showing that calcium borohydride could possibly be used as a reversible hydrogen storage material. [Ca(BH4)2]4 has the smallest dissociation energy suggesting it releases hydrogen more easily than others.
作者简介
Cuiling Han
Shanxi Normal University
Email: zhangcy66@126.com
中国, Gongyuan street, Linfen, 041000
Yanyun Dong
Shanxi Normal University
Email: zhangcy66@126.com
中国, Gongyuan street, Linfen, 041000
Bingqiang Wang
Shanxi Normal University
Email: zhangcy66@126.com
中国, Gongyuan street, Linfen, 041000
Caiyun Zhang
Shanxi Normal University
编辑信件的主要联系方式.
Email: zhangcy66@126.com
中国, Gongyuan street, Linfen, 041000