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

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), Mg 17 L + H 2 , has been calculated by the density functional theory method. Stationary points of the PES corresponding to local minim...

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Bibliographic Details
Published in:Russian journal of inorganic chemistry 2020-08, Vol.65 (8), p.1204-1212
Main Authors: Maltsev, A. P., Charkin, O. P.
Format: Article
Language:English
Subjects:
Aluminum
Catalytic activity
Chemistry
Chemistry and Materials Science
Chromium
Clusters
Density functional theory
Dopants
Hydrogenation
Inorganic Chemistry
Iron
Magnesium
Manganese
Potential energy
Theoretical Inorganic Chemistry
Titanium
Transition metals
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Summary: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), Mg 17 L + H 2 , 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 3 d metals have been studied. The results are compared with the data of previous DFT calculations of the catalytic cycle of hydrogenation Al 12 L + H 2 for similar reactions of aluminum clusters with the same dopants L.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023620080100