Quantum-chemical simulation of molecular hydrogen abstraction from the ZnMg(BH4)4 · 4NH3 bicationic complex
- Authors: Zyubin A.S.1, Zyubina T.S.1, Kravchenko O.V.1,2, Solovev M.V.1, Vasiliev V.P.1,2, Zaitsev A.A.1, Shikhovtsev A.V.1,2, Dobrovol’sky Y.A.1,2
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Affiliations:
- Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
- Center of Hydrogen Energy (Sistema PJSFC)
- Issue: Vol 70, No 7 (2025)
- Pages: 927-944
- Section: ТЕОРЕТИЧЕСКАЯ НЕОРГАНИЧЕСКАЯ ХИМИЯ
- URL: https://jdigitaldiagnostics.com/0044-457X/article/view/689602
- DOI: https://doi.org/10.31857/S0044457X25070092
- EDN: https://elibrary.ru/JOJEEN
- ID: 689602
Cite item
Abstract
Within the framework of the cluster approach using the 6-31G* basis set and the hybrid density functional (B3LYP), was modeled successive abstraction of H2 from the [ZnMg(BH4)4 4NH3] and [Zn2Mg2(BH4)8⋅8NH3] complexes. It was found that to start the dehydrogenation process, it is necessary to overcome the energy barrier of ~1.25 eV, then the process proceeds with the release of energy until about 70% of the available H2 is extracted, for a higher degree of conversion additional energy costs will be required. The cleavage of H2 molecules occurs through a number of intermediate structures of varying complexity with the significant participation of metal cations and the formation of fragments of chains based on B-N bonds containing fragments of N-H and B-H, which can be detected by IR spectroscopy, when dehydrogenation is stopped.
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About the authors
A. S. Zyubin
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
Author for correspondence.
Email: aszyubin@bk.ru
Russian Federation, Chernogolovka, Moscow region, 142432
T. S. Zyubina
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
Email: aszyubin@bk.ru
Russian Federation, Chernogolovka, Moscow region, 142432
O. V. Kravchenko
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences; Center of Hydrogen Energy (Sistema PJSFC)
Email: aszyubin@bk.ru
Russian Federation, Chernogolovka, Moscow region, 142432; Chernogolovka, Moscow region, 142432
M. V. Solovev
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
Email: aszyubin@bk.ru
Russian Federation, Chernogolovka, Moscow region, 142432
V. P. Vasiliev
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences; Center of Hydrogen Energy (Sistema PJSFC)
Email: aszyubin@bk.ru
Russian Federation, Chernogolovka, Moscow region, 142432; Chernogolovka, Moscow region, 142432
A. A. Zaitsev
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
Email: aszyubin@bk.ru
Russian Federation, Chernogolovka, Moscow region, 142432
A. V. Shikhovtsev
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences; Center of Hydrogen Energy (Sistema PJSFC)
Email: aszyubin@bk.ru
Russian Federation, Chernogolovka, Moscow region, 142432; Chernogolovka, Moscow region, 142432
Yu. A. Dobrovol’sky
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences; Center of Hydrogen Energy (Sistema PJSFC)
Email: aszyubin@bk.ru
Russian Federation, Chernogolovka, Moscow region, 142432; Chernogolovka, Moscow region, 142432
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