Oxidation of Pdn (n = 1-5) clusters on single vacancy graphene: A first-principles study

Pdn (n = 1-5) clusters deposition on single vacancy graphene sheet have been studied. The calculated results suggest that point defect acts as a strong binding trap and is favorable for the dispersion of Pd nanoparticles. Upon exposure in oxygen molecule atmosphere, the existence of graphene support promotes more electrons to transfer to oxygen molecules and induces a further elongation of O-O bond.