• The significance of acid-base properties in the key ligand for CO2 hydrogenation: role of amido ligand

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      https://www.ias.ac.in/article/fulltext/jcsc/130/06/0065

    • Keywords

       

      Density functional calculations; hydrogenation; formic acid; heterolytic H2 cleavage; Density functional calculations; hydrogenation; formic acid; heterolytic H2 cleavage; hydride transfer

    • Abstract

       

      Using the density functional theoretical calculations, a series of aliphatic amido pincer based Mncomplexes are proposed for base-free CO2 hydrogenation. We report here that the acid-base nature of the amido ligand plays a crucial role in heterolytic H2 cleavage and proton transfer mechanism. The reaction free energy barrier values suggest that such amido ligand-assisted CO2 hydrogenation requires a lower activation barrier compared to the previously reported noble and non-noble metal-based catalysts. Furthermore, the Mn-NNNcomplex is the most promising catalyst by far and this could be due to the optimum acid-base nature of the amido ligand. Such acid-base properties of the pincer ligand can be tuned by ligand substitution, which in turn controls the catalytic activity

    • Author Affiliations

       

      KUBER SINGH RAWAT1 BISWARUP PATHAK1 2

      1. Discipline of Chemistry, Indian Institute of Technology Indore, Simrol, Indore 453 552, India
      2. Discipline of Metallurgy Engineering and Materials Science, Indian Institute of Technology Indore, Simrol, Indore, Madhya Pradesh 453 552, India
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  • Journal of Chemical Sciences | News

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