• 3𝑑 Transition metal decorated B–C–N composite nanostructures for efficient hydrogen storage: A first-principles study

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    • Keywords


      Hydrogen storage; B–C–N composite nanotube; density functional; electronic structure; molecular dynamics.

    • Abstract


      Ti decorated BC_4N nanotube has been studied using first-principles density functional approach, to explore the storage of molecular hydrogen. It combines the advantages of carbon nanotube, together with the thermal stability of BN nanotube. The local structural unit of BN3 and NB3 linked with B–N bonds are responsible for the extra stability of BC_4N nanotube as compared with CNT. While the host carbon nanotube is metallic, the substitutional doping of B and N with a large enough concentration (33%) turns it to semiconducting. Endohedral decoration, although energetically favourable, encounters a rather high barrier height of ∼4 eV, as obtained from our nudge elastic band calculation of the minimum energy path. Exohedral Ti@BC4N can bind up to four H2 molecules. For full Ti coverage, the system can absorb up to 5.6 wt% of hydrogen. Ab initio molecular dynamics simulation reveals that at 500 K hydrogen gets released in molecular form. We believe that this novel composite nanotube, functionalized by Ti atoms from outside, serves as a promising system for hydrogen storage.

    • Author Affiliations


      S Bhattacharya1 C Majumder2 G P Das1

      1. Department of Materials Science, Indian Association for the Cultivation of Science, Kolkata 700 032, India
      2. Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085, India
    • Dates

  • Bulletin of Materials Science | News

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