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Theoretical Modeling of Stepwise Addition of H2 Molecules to Magnesium Clusters Mg18 and Mg17Ni

  • THEORETICAL INORGANIC CHEMISTRY
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Abstract

The potential energy surface (PES) along minimum energy paths of elementary hydrogenation reactions Mg18 + H2 → Mg18H2 and Mg17Ni + H2 → Mg17NiH2 + H2 → Mg17NiH4 + H2 → Mg17NiH6 has been calculated by the density functional theory method. Local PES minima in the vicinity of low-lying isomers, intermediates, and transition states have been determined, and their energies, geometries, and spectroscopic parameters have been calculated. The effect of the Ni dopant on the energies and activation barriers of these reactions has been examined, depending on the position of the dopant on the surface and inside the internal cavity of the Mg17 cage.

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Funding

The work was performed in the framework of State Assignment no. 0089-2019-0007 and supported by the Russian Foundation for Basic Research (project no. 18-03-01156a).

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Authors and Affiliations

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

    A. P. Maltsev & O. P. Charkin

  2. Moscow State University, 111991, Moscow, Russia

    A. P. Maltsev

Authors
  1. A. P. Maltsev
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  2. O. P. Charkin
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Correspondence to A. P. Maltsev or O. P. Charkin.

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Translated by G. Kirakosyan

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Maltsev, A.P., Charkin, O.P. Theoretical Modeling of Stepwise Addition of H2 Molecules to Magnesium Clusters Mg18 and Mg17Ni. Russ. J. Inorg. Chem. 65, 185–192 (2020). https://doi.org/10.1134/S0036023620020114

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