▎ 摘　　要

Transition metal@NxCy-graphene (TM@NxCy-GR) materials have been widely used as redox reaction catalysts in the field of fuel cells due to their low cost and high performance. In the present work, we systematically investigate the effect of different metal and defect types on the electro-magnetic properties of TM@NxCy-GR materials using first principles calculations. Our simulations show that TM@N-3-GR (the minimum defect size) and TM@N-7-GR (the maximum defect size) materials always possess metallic property regardless the metal type. However, doping different TM can regulate the medium defects (TM@N2C2-GR-I and TM@N2C2-GR-II) among metallicity, half-metallicity and semi-conductivity. In addition, we found that different TM and defect type largely affects the magnetic moment. The spin density and projected density of state calculations show that the net charges of the defect structure are mainly located near the hole, and the magnetic regulation comes from the coupling of TM-d orbital with carbon (nitrogen)-s(p) orbitals. The present study provides abundant valuable information for the TM@NxCy-GR materials designs and applicants in the future.