Investigation of structural, hydrogen storage mechanism, electronic and optical properties of B10N2H18-type hydrides for hydrogen storage

To explore novel hydrogen storage material with high hydrogen storage capacity, the crystal structure, hydrogen storage mechanism, electronic and optical properties of three AM₁₀N₂H₁₈ hydrides are studied by the first-principles method. The result shows that three AM₁₀N₂H₁₈ hydrides are thermodynamic stability under ground state. In particular, the hydrogen storage capacity of B₁₀N₂H₁₈, C₁₀N₂H₁₈ and Al₁₀N₂H₁₈ is 11.68 wt%, 10.83 wt% and 5.70 wt%, respectively. Essentially, the high hydrogen storage capacity of these AM₁₀N₂H₁₈ hydrides is related to the [AM₁₀H₁₂] and [NH₃] groups. In addition, three AM₁₀N₂H₁₈ hydrides not only show semiconductor properties, but also exhibit ultraviolet properties.