Palladium clusters on graphene support: An ab initio study

•We performed highly correlated ab initio calculations on a series of PdPAH complexes.•A DFT/CC model for a reliable description of Pd-graphene interaction was proposed.•Our value of −27.7 kcal mol−1 is the best estimate of Pd-graphene interaction energy.

CCSD(T) calculations with an energy-consistent scalar relativistic pseudopotential have been performed on a series of Pd-PAH complexes. The CCSD(T)//CBS interaction energies for Pd-ethylene and Pd-PAH (PAH = benzene, naphthalene, pyrene, coronene and ovalene) are −32.3, −25.3, −21.0, −22.5, −23.1 and −24.0 kcal mol−1, respectively. A DFT/CC interaction model based on the Pd-PAH calculations has been proposed for a reliable and accurate description of Pd-cluster interaction with graphene support. PBE/CC and PBEh/CC calculations for Pdn-PAH and Pdn-graphene (n ≤ 4) are reported. The PBEh/CC value of −27.7 kcal mol−1 is our best estimate of the Pd-graphene interaction energy.

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