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Dihydrogen Elimination from Hydrated Magnesium Borohydride: Quantum-Chemical Modeling

  • Theoretical Inorganic Chemistry
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Abstract

The successive elimination of H2 from Mg(BH4)2 · nH2O (n = 1, 4, 6), (Mg(BH4)2)2 · 8H2O, and (Mg(BH4)2)4 · 4H2O complexes has been modeled in the framework of the cluster approach with the use of the 6-31G* basis set and hybrid density functional (B3LYP). It has been shown that the structures in which the proton-donating water molecule is located between two metal cations have the lowest potential barriers. The barrier to elimination of the first H2 molecule is low, but it increases as OH groups are substituted for the H atoms in the BH −4 anion. The elimination of H2 occurs with a considerable energy release.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432, Russia

    A. S. Zyubin, T. S. Zyubina, O. V. Kravchenko, M. V. Solov’ev, M. V. Tsvetkov, A. A. Zaitsev & Yu. A. Dobrovol’skii

Authors
  1. A. S. Zyubin
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  2. T. S. Zyubina
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  3. O. V. Kravchenko
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  4. M. V. Solov’ev
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  5. M. V. Tsvetkov
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  6. A. A. Zaitsev
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  7. Yu. A. Dobrovol’skii
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Correspondence to A. S. Zyubin.

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Original Russian Text © A.S. Zyubin, T.S. Zyubina, O.V. Kravchenko, M.V. Solov’ev, M.V. Tsvetkov, A.A. Zaitsev, Yu.A. Dobrovol’skii, 2018, published in Zhurnal Neorganicheskoi Khimii, 2018, Vol. 63, No. 2, pp. 190–199.

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Zyubin, A.S., Zyubina, T.S., Kravchenko, O.V. et al. Dihydrogen Elimination from Hydrated Magnesium Borohydride: Quantum-Chemical Modeling. Russ. J. Inorg. Chem. 63, 201–212 (2018). https://doi.org/10.1134/S0036023618020237

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  • DOI: https://doi.org/10.1134/S0036023618020237

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