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    5. Issue 10

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/128/10/1651-1662

    • Keywords

       

      Borohydrides; doping; defects; dehydrogenation; hydrogen storage.

    • Abstract

       

      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.

    • Author Affiliations

       

      INDRANI CHOUDHURI ARUP MAHATA KUBER SINGH RAWAT BISWARUP PATHAK

      1. Dates

         
        Published
        1 October 2016
        Manuscript received
        5 April 2016
        Manuscript revised
        28 June 2016
        Accepted
        6 July 2016

      2. Supplementary Material

         

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