▎ 摘　　要

The geometric, electronic, and magnetic properties of noble-metal single atom (M = Rh, Pd, Ag, Ir, Pt, and Au) with non-metal (X = B, C, N, and O) co-doped graphene (referred to as MX4-G) were thoroughly investigated by using first-principle calculations. Our results demonstrate that Rh, Pd, Ir, Pt, and Au individual atoms cannot be strongly bonded with O4-G substrate to form MO4-G, and Ag atom cannot be stably anchored on all X4-G substrates. The stable MX4-G structures in which the lost charges of M atom change with the electronegativity of X atom may exhibit different catalytic activity and selectivity. The ferromagnetic couplings are observed in RhC4G, RhN4-G, IrC4-G, and IrN4-G through spin density analysis, and five different up- and down-spin d orbitals of Rh and Ir atoms should be responsible for the local magnetic moments. The MX4-Gs can exhibit metallic, halfmetallic, or semiconductor behaviors because their band gaps are sensitively dependent on the atomic types of M and X. Our work provides fundamental insights into the applications of MX4-G nanomaterials in various catalytic reactions and novel spintronic devices.