Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping

Abstract The stability and reactivity of Pd 4 Ni 4 and Pd 4 Cu 4 clusters embedded on graphene modified by monovacancy and nitrogen doping were investigated using auxiliary density functional theory (ADFT) calculations. The most stable structure of the Pd 4 Ni 4 cluster is found in high spin multiplicity, whereas the lowest stable energy structure of the Pd 4 Cu 4 cluster is a close shell system. The interaction energies between the bimetallic clusters and the defective graphene systems are significantly higher than those reported in the literature for the Pd‐based clusters deposited on pristine graphene. It is observed that the composites studied present a HOMO‐LUMO gap less than 1 eV, which suggests that they may present a good chemical reactivity. Therefore, from the results obtained in this work it can be inferred that the single vacancy graphene and pyridinic N‐doped graphene are potentially good support materials for Pd‐based clusters.