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[Ca(BH4)2] n clusters as hydrogen storage material: A DFT study

  • Structure of Matter and Quantum Chemistry
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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 (E g) and the B–H bond dissociation energies (BDEs). [Ca(BH4)2]3 owns higher E g, 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.

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Authors and Affiliations

  1. Shanxi Normal University, Gongyuan street, Linfen, 041000, China

    Cuiling Han, Yanyun Dong, Bingqiang Wang & Caiyun Zhang

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  1. Cuiling Han
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  2. Yanyun Dong
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  3. Bingqiang Wang
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  4. Caiyun Zhang
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Correspondence to Caiyun Zhang.

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Han, C., Dong, Y., Wang, B. et al. [Ca(BH4)2] n clusters as hydrogen storage material: A DFT study. Russ. J. Phys. Chem. 90, 1997–2005 (2016). https://doi.org/10.1134/S0036024416100071

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