Abstract
The capacity of Li and Na co-decorated carbon nitride nanotube (CNNT) for hydrogen storage is studied using first-principles density functional theory. The results show that with two H2 molecules attached to per Li and four H2 molecules per Na the Li and Na co-decorated CNNT gains a gravimetric density of H2 as high as 9.09 wt% via electrostatic interaction without the clustering of the deposited metal atoms (at T=0 K). The average adsorption energy of hydrogen molecule is in the range of 0.09–0.22 eV/H2, which is suitable for practical hydrogen storage at ambient temperatures.
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