▎ 摘　　要

A theoretical study was developed to investigate the stability, magnetic, energetic, and reactivity properties of icosahedral Pd and M@Pd-12 (M = Fe, Co, Ni, and Cu) core-shell nanoparticles supported on pyridinic N-3-doped graphene (PNG). The investigated properties of the Pd-based nanoparticles/PNG composites are compared with those of isolated Pd and M@Pd-12 nanoparticles. All calculations were made with the auxiliary density functional theory using the generalized gradient approximation. The structural, magnetic, energetic, and reactivity properties of the M@Pd core-shell nanoparticles are modified with respect to pure Pd-13 nanoparticle. These changes in the properties are associated with the M atoms positioned in the center of the M@Pd-12 core-shell nano particles. On the interaction between the Pd and M@Pd-12 core-shell nanoparticles and PNG, the charge is transferred from the nanoparticles to the PNG, where the N atoms receive the major part of the charge, because of the large electronegativity of N. It is also noted an important decrease of the total magnetic moments and hardness of the Pd-based nanoparticles/PNG composites compared with the isolated nanoparticles. According to Eint and hardness, PNG is a good support material because it enhances the stability and reactivity of Pd and M@Pd-12 core-shell nanoparticles supported on PNG.