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Theoretical Modeling of Exo- and Endohedral Hydrogenation Reactions of the Doped Magnesium Cluster Mg17Ni

Authors
  • Maltsev, A. P.1, 2
  • Charkin, O. P.1
  • 1 Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432, Russia , Chernogolovka (Russia)
  • 2 Moscow State University, Moscow, 119991, Russia , Moscow (Russia)
Type
Published Article
Journal
Russian Journal of Inorganic Chemistry
Publisher
Pleiades Publishing
Publication Date
Dec 14, 2021
Volume
66
Issue
12
Pages
1860–1867
Identifiers
DOI: 10.1134/S0036023621120111
Source
Springer Nature
Keywords
Disciplines
  • Theoretical Inorganic Chemistry
License
Yellow

Abstract

AbstractBased on DFT and IRC calculations, the potential energy surfaces of the hydrogenation channels of the Mg17Ni cluster have been compared. In “exohedral” channels, sorption, post-sorption, and migration processes of H atoms are assumed to be localized on the cage surface with maximum barriers of ~14 kcal/mol. In the “endohedral” channel with a barrier of ~6 kcal/mol, the key role is played by transformations of the planar configuration of the surface NiH4 group into a tetrahedral one, in which two of its lower H atoms migrate through the inner cavity and enter surface positions, inverting through the square and adjacent triangular faces into the lower half of the cage. The course of the latter process requires milder conditions in comparison with exohedral channels.

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