• ARUP MAHATA

      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.

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