Hydrogen Storage by Polylithiated Molecules and Nanostructures

Abstract

We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. $\clifour$ and $\olitwo$ bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and 0.13 eV, leading to gravimetric densities of 37.8 and 40.3 weight % H. Bonding between Li and C or O is strongly polar and $\hyd$ molecules attach to the partially charged Li atoms without dissociating, which is favorable for (de)hydrogenation kinetics. CLi${}_n$ and OLi${}_m$ molecules can be chemically bonded to graphene sheets to hinder the aggregation of such molecules. In particular B or Be doped graphene strongly bind the molecules without seriously affecting the hydrogen binding energy. It still leads to a hydrogen storage capacity in the range 5-8.5 wt % H.

15 pages, 3 tables, and 5 figures

Cited by in corpus (6)

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• Crossover from Metal to Insulator in Dense Lithium-Rich Compound ${\text{CLi}}_4$
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