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Density functional theory calculations of potential energy surface (PES) have been performed for elementary hydrogenation reactions Mg 17 M + H 2 → Mg 17 MH 2 of magnesium clusters Mg 17 M doped by transition 3d metals (M = Ti−Ni), and for consecutive reactions Mg 17 Ni + nH 2 → Mg 17 NiH 2n of addition of n hydrogen molecules to Ni-doped clusters Mg 17 Ni and Mg 17 NiH 2 . Energetic, geometric, and spectroscopic features of intermediates and transition states along the minimum energy pathway have been found, and their trends were analyzed with dopants changing along the 3d series and with increasing number of atoms H attached to the surface positions of the magnesium backbone.

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