Theoretical modeling of elementary reactions of dissociative addition of an H2 molecule to aluminum clusters MAl12 doped with early 3d and 4d transition metal atoms

Abstract

The potential energy surfaces (PES) of the elementary catalytic cycle of early stages of the H2 + MAl12 reaction of dissociative addition of an H2 molecule to aluminum clusters MAl12 doped with “light” 3d and 4d transition metal atoms (Sc, Y, Ti, Zr, V, Nb) in the states of different multiplicity have been calculated by the density functional theory method. The effect of the dopant nature and the electronic state multiplicity of the cluster on the energies and activation barriers of hydrogenation reactions of aluminum clusters is considered. The calculated PES corresponding to the early stages of the H2 + TiAl12 reaction does not reveal any specific features that could be evidence of the significant preference of the titanium dopant as compared with other transitions metals like Zr or W.