▎ 摘　　要

Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg-H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Ptintercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance. (c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.