Density Functional Theory Modeling of Reactions of Addition of H₂ Molecules to Magnesium Clusters Mg₁₇M Doped with Atoms M of Transition 3d Elements

Abstract

Density functional theory calculations of potential energy surface (PES) have been performed for elementary hydrogenation reactions Mg₁₇M + H₂ → Mg₁₇MH₂ of magnesium clusters Mg₁₇M doped by transition 3d metals (M = Ti-Ni), and for consecutive reactions Mg₁₇Ni + <i>n</i>H₂ → Mg₁₇NiH_2<i>n</i> of addition of <i>n</i> hydrogen molecules to Ni-doped clusters Mg₁₇Ni and Mg₁₇NiH₂. 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.