Stability, magnetic, energetic, and reactivity properties of icosahedral M@Pd12 (M = Fe, Co, Ni, and Cu) core-shell nanoparticles supported on pyridinic N3-doped graphene

© 2020 Elsevier Masson SASA theoretical study was developed to investigate the stability, magnetic, energetic, and reactivity properties of icosahedral Pd and M@Pd12 (M = Fe, Co, Ni, and Cu) core-shell nanoparticles supported on pyridinic N3-doped graphene (PNG). The investigated properties of the Pd-based nanoparticles/PNG composites are compared with those of isolated Pd and M@Pd12 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 Pd13 nanoparticle. These changes in the properties are associated with the M atoms positioned in the center of the M@Pd12 core-shell nanoparticles. On the interaction between the Pd and M@Pd12 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@Pd12 core-shell nanoparticles supported on PNG.