Quantum chemical study of H2 adsorption on Pd21 cluster

详细

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.