[Ca(BH4)2]n clusters as hydrogen storage material: A DFT study
- Authors: Han C.1, Dong Y.1, Wang B.1, Zhang C.1
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Affiliations:
- Shanxi Normal University
- Issue: Vol 90, No 10 (2016)
- Pages: 1997-2005
- Section: 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
Cite item
Abstract
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.
About the authors
Cuiling Han
Shanxi Normal University
Email: zhangcy66@126.com
China, Gongyuan street, Linfen, 041000
Yanyun Dong
Shanxi Normal University
Email: zhangcy66@126.com
China, Gongyuan street, Linfen, 041000
Bingqiang Wang
Shanxi Normal University
Email: zhangcy66@126.com
China, Gongyuan street, Linfen, 041000
Caiyun Zhang
Shanxi Normal University
Author for correspondence.
Email: zhangcy66@126.com
China, Gongyuan street, Linfen, 041000