Li 2 B 8 Featuring Dynamic Fluxionality and High‐Capacity Hydrogen Storage: Insights From Density Functional Theory

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ABSTRACT The planar B 8 disk can serve as an inorganic ligand to form boron‐based metallic complexes. Here, we present a DFT study on the structural characteristics and hydrogen storage capacity of the Li 2 B 8 binary cluster. The global minimum, C s ‐ symmetric Li 2 B 8 exhibits remarkable dynamic fluxionality at room temperature (300 K), with an approximately perpendicular Li 2 dimer freely sliding or rotating along a circular track on the B 8 platform, even without direct Li–Li interaction. The energy barrier for intramolecular rotation is only 0.02 kcal·mol −1 at the single‐point CCSD(T) level. Each Li site in the Li 2 B 8 complex can store up to six H 2 molecules, reaching a gravimetric capacity of 19.05 wt%. The average adsorption energies per H 2 are 0.10–0.18 eV at the ωB97XD level, suggesting ideal reversibility for hydrogen storage and release, as confirmed by Born‐Oppenheimer molecular dynamics simulations. These DFT insights identify the dilithium‐doped boron nanostructure as a promising candidate for ultra‐high hydrogen storage materials under ambient conditions.

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