Hydrogen production and storage through adsorption and dissociation of HO on pristine and functionalized SWCNT: a DFT approach.

Adsorption of 1 and 2 HO molecules for hydrogen production and storage on the surface of pristine, carbamic acid and 2-amino 3-acetylpyridine functionalized SWCNTs with the dimensionality of (2, 4), (5, 5), and (6, 0) at various positions, i.e., center and edges were investigated by using computational DFT calculations.