Quantum chemical study of H2 adsorption on Pd21 cluster

Abstract

Modeling of the interaction of an H2 molecule with the surface of the Pd21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hydrogen atoms. The H atoms can migrate over the cluster surface with low barriers (1.6 kcal mol–1). The complex with C 2v symmetry, wherein the H atoms occupy adjacent fcc sites, is the most energetically stable.