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

Abstract

Group VIII metals-embedded nitrogen-doped graphene (NDG) significantly acts as an efficient catalyst for the dehydrogenation of formic acid. In this present study, we have successfully dehydrogenated the formic acid to yield H2 and CO2 in the presence of Fe and Ru-embedded nitrogen-doped graphene. We have 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 solve the energy issues to some extent in the near future.

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Publication details

The article was received on 17 Sep 2018, accepted on 03 Dec 2018 and first published on 04 Dec 2018


Article type: Paper
DOI: 10.1039/C8NJ04738C
Citation: New J. Chem., 2018, Accepted Manuscript
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    Dehydrogenation of formic acid catalysed by M-embedded nitrogen-doped graphene (M= Fe, Ru, Os): A DFT Study

    C. Sivasankar and T. Christopher Jeyakumar, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C8NJ04738C

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