On the isomerization and dissociation of nitramide encapsulated inside an armchair (5,5) single-walled carbon nanotube

► We investigate the decomposition reactions of nitramide (NA) encapsulated inside CNT(5,5). ► CNT(5,5) can promote the N-N bond dissociation and the nitro-nitrite isomerization of NA but hinder the H-migration reaction. ► H-migration reaction could compete vigorously with the N-N bond dissociation for the encapsulated NA. ► The relative energies of the intermediates formed by the isomerization and dissociation of NA were modified by the CNT(5,5).