Abstract
The adsorption of atomic and molecular hydrogen above 3d-metal clusters is investigated by means of the Hückel method in the frontier molecular orbitals approximation (FMO). A non-activated dissociative chemisorption is anticipated above the clusters of the elements from Sc to Ni, and highly activated — above Cu. The participation of the metal 4s-atomic orbitals in the adsorption interaction with metals, having a partially filled d-band, is a necessary condition for the realization of a stable molecular adsorption form. Two atomic adsorption forms above the surfaces of 3d-transition elements are accounted for, their existence being due to adatom interactions, rather than to differences in the geometric configuration of the adsorption complexes or to surface heterogeneity. The comparison with experimental data confirms the theoretical results, concerning the characteristics of the adsorption process of hydrogen above 3d-metals.
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