Theoretical study of elementary reactions of dissociative addition of an H2 molecule to doped aluminide clusters MAl12 (M = Cr, Mo, and W)

The potential energy surfaces of elementary reactions of dissociative addition of one and two H-2 molecules to Cr-, Mo-, or W-doped aluminide clusters MAl12 in the states of different multiplicity have been calculated by the density functional theory method. The results are compared with the previous calculations of analogous reactions involving the singlet and triplet TiAl12 cluster. The effect of the dopant nature and electronic state multiplicity on the energies and activation barriers of hydrogenation reactions is considered.