▎ 摘　　要

Group VIII metal-embedded nitrogen-doped graphene (NDG) acts as an efficient catalyst for the dehydrogenation of formic acid. In this study, we successfully dehydrogenated formic acid to yield H-2 and CO2 in the presence of Fe- and Ru-embedded nitrogen-doped graphene. We calculated the energies of all possible intermediates and transition state molecules in the catalytic cycle and found that the proposed reaction pathway is energetically viable while the embedded metal is either Fe or Ru. However, Os-embedded NDG does not function as a catalyst as it forms a stable [Os]-H bond. Nonetheless, our DFT studies revealed that either Fe- or Ru-embedded NDG can be used to produce H-2 and CO2 from HCOOH catalytically under normal experimental conditions to address energy issues to some extent in the near future.