▎ 摘　　要

In this work, we perform density functional theory (DFT) calculations to investigate the hydrogen adsorption on Pt-4 cluster supported on pristine, B-, and N-doped graphene sheets. It is found that the doping B or N atom in the graphene could enhance the interaction between the Pt-4 cluster and the supporting substrate. The first H-2 molecule is found to be dissociative chemisorption on the three substrates. Further, dissociative and molecular adsorption of multiple H-2 molecules are co-adsorbed on the three substrates. In addition, the interaction between Pt-4(H-2)(x), and the substrate is illustrated for the stability of Pt-4(H-2)(x), on the substrate. AIMD simulation is also performed to verify the stability and hydrogen storage. Accordingly, the B-graphene is predicted to be the most potential materials for hydrogen storage among these three materials. (C) 2018 Elsevier B.V. All rights reserved.