Dehydrogenation of formic acid catalysed by M-embedded nitrogen-doped graphene (M = Fe, Ru, Os): a DFT study

Abstract

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 H₂ 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 H₂ and CO₂ from HCOOH catalytically under normal experimental conditions to address energy issues to some extent in the near future.