Li and Na Co-decorated carbon nitride nanotubes as promising new hydrogen storage media

摘要

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 H _2 molecules attached to per Li and four H _2 molecules per Na the Li and Na co-decorated CNNT gains a gravimetric density of H _2 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/H _2, which is suitable for practical hydrogen storage at ambient temperatures.