Quantum chemical modeling of phenylacetylene and styrene adsorption over Pd 21 cluster

The adsorption interaction of phenylacetylene and styrene molecules with the Pd21 cluster was modeled in terms of the scalar relativistic approximation of the density functional theory (DFT/PBE). Various types of adsorption complexes were described, and their structural and energy characteristics were analyzed. The adsorption of phenylacetylene over Pd21 both in the presence and in the absence of pre-adsorbed hydrogen is thermodynamically more preferable.