• KUBER SINGH RAWAT

      Articles written in Journal of Chemical Sciences

    • Role of Ti doping and Al and B vacancies in the dehydrogenation of Al(BH₄)₃

      INDRANI CHOUDHURI ARUP MAHATA KUBER SINGH RAWAT BISWARUP PATHAK

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      Metal borohydrides such as Al(BH₄)₃ is thermodynamically very stable but has weak dehydrogenation property. In contrast, Ti(BH₄)₃ has less stability (25◦C) but excellent dehydrogenation property. Hence, we have studied Ti-doped aluminium borohydride systems in order to improve the dehydrogenation property. Our density functional studies (DOS and pDOS) show that Ti interacts more strongly with the BH₄ unit and such strong interaction weakens the B-H bond and improves the dehydrogenation property. Ti-doped Al(BH₄)₃ system improves the overall stability due to the formation of a stronger Ti-B bond. Our study on defects in Al(BH₄)₃ suggests that B-defect system has the best dehydrogenation property compared to the pure and Ti-doped Al(BH₄)₃ systems.

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

      KUBER SINGH RAWAT BISWARUP PATHAK

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      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

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