Articles written in Journal of Chemical Sciences

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


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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


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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

    • First principles investigation on the applicability of ruthenium as a potential ORR catalyst


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      Exploration of new materials for oxygen reduction reaction has long been a major area of research in heterogeneous catalysis. As the currently available oxygen reduction catalysts have not achieved the optimal efficiency, search for alternative resources is a continuing effort. Realizing the wide acceptance ofruthenium as a promising catalyst for various catalytic reactions, we have investigated the plausibility of Ru to perform in the bulk as well as nanoparticle forms as an efficient oxygen reduction reaction catalyst. Two nanoclusters with face-centred and hexagonal symmetry were scrutinized for ORR activity along with Ru(111) and Ru(0001) surfaces as periodic counterparts and compared the activity with Pt(111) surface. We report here that Ru cannot be an alternative to the Pt-based catalysts owing to a high overpotential

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