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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