The Saturn-like charge-transfer complex Li&B, 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-H bonds were revealed by the quantum theory of atoms in molecules (QTAIM). Each Li atom in Li&B cluster can bind six H molecules at most, which results into the gravimetric density of 10.4%. The adsorption energies of H molecules on Li&B cluster are predicted in the range of 0.08-0.14 eV at the wB97x level of theory.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5792484 | PMC |
| http://dx.doi.org/10.1038/s41598-018-20452-8 | DOI Listing |
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