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Theoretical Modeling of Addition Reactions of an H2 Molecule to Mg17L Magnesium Clusters Doped with 3d Metals

  • THEORETICAL INORGANIC CHEMISTRY
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Abstract

The potential energy surface (PES) of the elementary catalytic cycle of hydrogenation of magnesium clusters doped with transition metals (L = Ti, V, Cr, Mn, Fe, Co), Mg17L + H2, has been calculated by the density functional theory method. Stationary points of the PES corresponding to local minima of intermediates and transition states along the minimum energy reaction path have been determined. The energies, geometries, and spectroscopic parameters of the stationary points have been calculated. Trends in the catalytic activity of dopants in the series of 3d metals have been studied. The results are compared with the data of previous DFT calculations of the catalytic cycle of hydrogenation Al12L + H2 for similar reactions of aluminum clusters with the same dopants L.

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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

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  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 Addition Reactions of an H2 Molecule to Mg17L Magnesium Clusters Doped with 3d Metals. Russ. J. Inorg. Chem. 65, 1204–1212 (2020). https://doi.org/10.1134/S0036023620080100

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