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RAS Chemistry & Material ScienceЖурнал неорганической химии Russian Journal of Inorganic Chemistry

  • ISSN (Print) 0044-457X
  • ISSN (Online) 3034-560X

Quantum‒Chemical Simulation of Molecular Hydrogen Abstraction from Magnesium Borohydride Diammoniate

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PII
10.31857/S0044457X24060071-1
DOI
10.31857/S0044457X24060071
Publication type
Article
Status
Published
Authors
Т. S. Zyubina
  • Affiliation:
    Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
    Hydrogen energy center of AFK “Sistema”
Volume/ Edition
Volume 69 / Issue number 6
Pages
853-865
Abstract
Within the framework of the cluster approach using the 6‒31G* basis set and the hybrid density functional (B3LYP), we modeled successive abstraction of H2 from the complexes (Mg(BH4)2∙2NH3)2 and (Mg(BH4)2∙2NH3)4. It was found that the initial stage of dehydrogenation needs overcoming energy barriers ~ 1.5‒1.2 eV, which requires preheating, then the process can go on with energy release until about 10 wt % of H2 is extracted, for a higher degree of conversion, additional energy costs exceeding the combustion heat of H2 will be required when extracting more than 12.5 wt % of H2. Therefore, further dehydrogenation of this compound may turn out to be inexpedient from the energy point of view.
Keywords
источники водорода аммиакаты борогидридов магния кластерное моделирование функционал плотности
Date of publication
17.09.2025
Year of publication
2025
Number of purchasers
0
Views
4

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