Room temperature hydrogen storage in defective single-walled carbon nanotubes: a molecular dynamics study

Hydrogen has the potential to be an alternative source of energy. However, most research on hydrogen storage carried out in past is based low temperature (<80 K) whereas near room desired. Here, we report room-temperature capacity defective single-walled carbon nanotubes (SWCNT) investigated using molecular dynamics simulations and density functional theory. Four different types SWCNTs are considered study storage. We observed maximum adsorption SWCNT with 5 8-membered ring defects, namely, D1. The other three defects studied here, Stone-Wales 5- 7-membered defect (D2), 5-membered (D3), 3-, (D4) have negative effect compared defect-free SWCNT. highest gravimetric 1.82 wt.% found for D1 at temperature, 298 K 140 atm. DFT calculations show that strongly depends type where energy 3-membered lowest A combination rings can increase significantly even temperature.