First-principles study of CO and NO adsorption on transition metals doped (8,0) boron nitride nanotube

► The combining processes of CO and NO gas adsorption on TM-doped (8,0) BNNT are exothermic, accompanying with larger formation energies and charges transfer. ► The NO adsorption is more stable than CO adsorption on TM-doped (8,0) BNNT. ► The adsorption of CO and NO molecules leads to different magnetic and electronic properties.