▎ 摘　　要

3d Transition-metal decorating is the most effective way to improve the hydrogen storage performance of graphene. However, metal agglomeration and dissociation of H-2 greatly limit their application. In this paper, B/N doping was proposed to avoid the above two problems. Density functional theory calculations show that the binding energy of Sc can be greatly increased by B/N doping. Both Sc/BMG and Sc/NMG can be used as potential hydrogen storage materials because the first adsorbed H-2 is molecular. Sc/BMG could adsorb 5H(2) with the average hydrogen adsorption energy of -0.18--0.43 eV. The H, adsorption sites of BMG could be increased by forming multiple Sc/C3B2 units. Sc/NMG could adsorb 6H(2) with the average hydrogen adsorption energy of -0.17- -0.29 eV. The hydrogen storage capacity of Sc/N-3/Sccould be further improved by the formation of Sc/N-3/Sc units.