• Electro-optical properties, decomposition pathways and the hydrostatic pressure-dependent behaviours of a double-cation hydrogen storage material of Al$_3$Li$_4$(BH$_4$)$_{13}$

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    • Keywords


      First-principle calculations; hydrogen storage materials; high pressure; photon excitation properties; bimetallic borohydrides.

    • Abstract


      Electro-optical properties, the decomposition pathways and the pressure-dependent behaviours of Al$_3$Li$_4$(BH$_4$)$_{13}$ have been investigated using a first-principle plane-wave pseudopotential method. Al$_3$Li$_4$(BH$_4$)$_{13}$ is a kindof double-cation borohydride, consisting of distorted tetrahedral anions [Al(BH$_4$)$_4$]$^−$ and cations [Li$_4$(BH$_4$)]$^{3+}$, which obeys the stability criteria of decomposition reactions. Herein, two possible decomposition reactions of the compound are proposed, which release 18 hydrogen molecules (about 12.03 wt%) in the first reaction and 24 hydrogen molecules (about16.04 wt%) in the second reaction. On increasing the pressure on the structure, the lattice parameter, the volume of unitcell, the quasiparticle band gap and also enthalpy of the system decrease nearly monotonically; therefore, the acceptor levelsgradually get filled and the Fermi level shifts upward. Results of computational investigations of the structural, electronic andthermodynamic parameters and their pressure-dependent behaviours indicate that Al$_3$Li$_4$(BH$_4$)$_{13}$ has intriguing properties. Therefore, it would be a very promising material for hydrogen storage technology.

    • Author Affiliations



      1. Department of Physics, Faculty of Sciences, Gazi University, 06500 Teknikokullar, Ankara, Turkey
    • Dates


© 2017 Indian Academy of Sciences, Bengaluru.