Abstract
Li-decorated BN analogs of γ-graphyne have a potential for high density hydrogen storage. We investigate the structural stabilities of Li decorated double-sided BN analogs of γ-graphyne (2Li/BN-yne and 2Li/BNC-yne) and the hydrogen storage capacities based on density-functional theory (DFT) including van der Waals interactions. The two materials both are able to absorb six hydrogen molecules with a maximum hydrogen gravimetric density of 6.865 and 8.797wt%, respectively. And the average binding energies are 0.335 and 0.342eV/H2 using the vdW-DF2 functional, respectively. The hydrogen binding mechanisms are investigated by analyzing the partial density of state (PDOS) and charge transfer of the complexes.
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