Theoretical investigation of CO adsorption on TM-doped (MgO)12 (TMÂ =Â Ni, Pd, Pt) nanotubes

► Adsorption behavior of CO on TM-doped (MgO)12 nanotubes has investigated. ► CO is more strongly bound to the 3-fold transition metal atoms in TM-1 models. ► TM-C bonding can be described in 5σ forward-donation and 2π* back-donation mode.