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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/130/06/0057

    • 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

       

      THAYALARAJ CHRISTOPHER JEYAKUMAR SAMBATH BASKARAN CHINNAPPAN SIVASANKAR1

      1. Catalysis and Energy Laboratory, Department of Chemistry, Pondicherry University, Kalapet, Puducherry 605 014, India

    • Dates

       
      Published
      June 2018
      Manuscript received
      13 February 2018
      Manuscript revised
      3 April 2018
      Accepted
      3 April 2018

    • Supplementary Material

       

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