Hydrogen Storage on Li Coated BC3 Honeycomb Sheet

Using density functional theory, we investigated the hydrogen storage capacity of Li coated BC3 honeycomb sheet. Our result indicates 18 H-2 molecules can be adsorbed on BC3Li6 complex with a storage gravimetric density of 9.68 wt% and the average adsorption energy reaches 0.206 eV/H-2. This is desirable for absorbing and desorbing H-2 molecules at near ambient conditions.