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    • Keywords


      Nitrogen fixation; reaction mechanism; homogeneous catalysis; density functional calculations; ammonia; FLP (frustrated Lewis pair)

    • Abstract


      DFT studies have been executed on a hypothetical Ru-triamidoamine complex to understand the possibility of synthesizing ammonia and hydrazine from the dinitrogen at normal temperature and pressure in heptane. In this present study, we utilized the H2 in the form of FLP-H2 complex and reacted with Rutriamidoamine complex. We have added three H+ and H- parts of FLP-H2 to the Ru complex in a stepwise manner as an alternate way to yield NH3/N2H4. The catalytic cycle for the formation of NH3 and N2H4 were found to be energetically feasible. We have also observed some thermodynamically feasible six coordinate

      [M]-H intermediates.

    • Author Affiliations



      1. Catalysis and Energy Laboratory, Department of Chemistry, Pondicherry University, Kalapet, Puducherry 605 014, India
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  • Journal of Chemical Sciences | News

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