▎ 摘　　要

The effects of different doped atoms on the interactions between graphene sheets and MgH2 molecules were investigated by density functional theory calculations. From the calculations, graphene sheets doped with Pt, Fe, and Ti had the highest interaction energy with MgH2 molecules, followed by F, Cl, and Al, and then by B and N. Moreover, Pt, Fe, and Ti positively affected H desorption from MgH2, whereas B, N, and intrinsic graphene had no obvious effect. Our results can serve as a basis for adjusting the hydrogen adsorption/desorption reaction rates of MgH2 when using graphene-based materials. (C) 2015 Elsevier B.V. All rights reserved.