Hydrogen storage of Li₄&B₃₆ cluster.

ABSTRACT: The Saturn-like charge-transfer complex Li₄&B₃₆, which was recently predicted with extensive first-principles theory calculations, were studied as a candidate for hydrogen storage material in the present work. The bonding characters of Li-B, B-B and Li-H₂ bonds were revealed by the quantum theory of atoms in molecules (QTAIM). Each Li atom in Li₄&B₃₆ cluster can bind six H₂ molecules at most, which results into the gravimetric density of 10.4%. The adsorption energies of H₂ molecules on Li₄&B₃₆ cluster are predicted in the range of 0.08-0.14 eV at the wB97x level of theory.

SUBMITTER: Du J 

PROVIDER: S-EPMC5792484 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature