• A first-principle investigation into effect of B- and BN-doped C$_{60}$ in lowering dehydrogenation of MXH$_4$ (where M $=$ Na, Li and X $=$ Al, B)

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    • Keywords

       

      Density functional theory; complex metal hydride; C$_{60}$ clusters.

    • Abstract

       

      The present paper reports the effect of B- and BN-doped C$_{60}$ as catalysts for lowering the dehydrogenationenergy inMXH4 clusters (M $=$ Na and Li, X $=$ Al and B) using density functional calculations.MXH4 interacts strongly withB-doped C$_{60}$ and weakly with BN-doped C$_{60}$ in comparison with pure C$_{60}$ with binding energy 0.56–0.80 and 0.05–0.34 eV, respectively. The hydrogen release energy (EHRE) of MXH$_4$ decreases sharply in the range of 38–49% when adsorbed on B-doped C$_{60}$; however, with BN-doped C$_{60}$ the decrease in the EHRE varies in the range of 6–20% as compared with pure MXH$_4$ clusters. The hydrogen release energy of second hydrogen atom in MXH$_4$ decreases sharply in the range of 1.7–41% for BN-doped C$_{60}$ and decreases in the range of 0.2–11.3% for B-doped C$_{60}$ as compared with pure MXH$_4$ clusters. The results can be explained on the basis of charge transfer within MXH$_4$ cluster and with the doped C$_{60}$.

    • Author Affiliations

       

      MEENAKSHI 1 DEEPAK AGNIHOTRI2 KIRAN JEET3 HITESH SHARMA1

      1. Department of Physics, I.K.G. Punjab Technical University, Kapurthala 144603, India
      2. Department of Applied Sciences, RBIEBT, Sahauran, Mohali 140104, India
      3. Electron Microscopy and Nanoscience Laboratory, Punjab Agricultural University, Ludhiana 141004, India
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  • Bulletin of Materials Science | News

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