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Prediction Of A Multi-Center Bonded Solid Boron Hydride for Hydrogen Storage

An ideal material for on-board hydrogen storage must release hydrogen at practical temperature and pressure and also regenerate efficiently under similarly gentle conditions. Therefore, thermodynamically, the hydride material must lie within a narrow range near the hydrogenation/dehydrogenation phase boundary. Materials involving only conventional bonding mechanisms are unlikely to meet these requirements. In contrast, materials containing certain frustrated bonding are designed to be on the verge of frustration-induced phase transition, and they may be better suited for hydrogen storage. Here we propose a novel layered solid boron hydride and show its potential for hydrogen storage. The absence of soft phonon modes confirms the dynamical stability of the structure. Charging the structure significantly softens hydrogen-related phonon modes. Boron-related phonons, in contrast, are either hardened or not significantly affected by electron doping. These results suggest that electrochemical charging may facilitate hydrogen release while the underlying boron network remains intact for subsequent rehydrogenation.