Theoretical study of chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes with Stone-Wales defect

► Chemisorption of hydrogen atoms on the sidewalls of armchair SWCNTs with SW defect has been performed. ► The influence of tube diameter on the reaction energies and the reactivity of hydrogen chemisorption SWCNTs has been explored. ► Endohedral adsorption is energetically more favorable than exohedral adsorption for larger diameter (7, 7) and (8, 8) SWCNTs. ► The central CC bond of SW defect inside the (7, 7) and (8, 8) SWCNT sidewalls is more reactive than that in perfect sites.