H2 adsorption mechanism in Mg modified multi-walled carbon nanotubes for hydrogen storage

► Doping of Mg in MWCNTs for hydrogen storage application is not reported, yet. ► Surface functional groups on MWCNTs increase in present of Mg. ► Defect sites on MWCNTs increase adsorption binding energy of hydrogen. ► Binding energy of hydrogen increases due to electron transfer from Mg to carbon.