Abstract
We use the first-principles calculation based on density functional theory (DFT) to investigate the hydrogen storage on Li12F12 nano-cage. Our result indicates the largest hydrogen gravimetric density is 7.14wt% and this is higher than the 2017 target from the US department of energy (DOE). Meanwhile, the average adsorption energy is −0.161eV/H2, which is desirable for absorbing and desorbing H2 molecules at near ambient conditions. These findings will have important implications on designing hydrogen storage materials in the future.
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