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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-other | 2018 Jan

REPOSITORIES: biostudies-other

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Hydrogen storage of Li4&B36 cluster.

Du Jiguang J Sun Xiyuan X Zhang Li L Zhang Chuanyu C Jiang Gang G

Scientific reports 20180131 1

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 den ...[more]

PMID: 29386581

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