Computational study of CO and NO adsorption on magnesium oxide nanotubes

The adsorption of CO and NO molecules on the MgO nanotubes was investigated using density functional theory calculations. The adsorption energies of CO and NO were estimated to ranging from −0.35 to −0.16 eV and −0.28 to −0.13 eV, respectively. The most stable adsorption configurations are those in which the C or N atoms the adsorbates are close to the Mg atom of the tube surface. It was found that the MgO nanotubes selectively act against the CO and NO gaseous molecules. Their electrical conductivity are sensitive to NO gaseous molecule while is not to CO one, indicating that they may be potential sensors for NO molecule. These findings are characterized by analyzing the features in the electron density of states.

Graphical AbstractA schematic presentation of CO and NO adsorptions on the MgO nanotubes. The results indicate that these tubes selectively act against the CO and NO molecules.Figure optionsDownload as PowerPoint slideHighlights
► Investigating the CO and NO adsorption on MgONTs.
► MEP and DOSs analyses on the CO- and NO-MgONT complexes.
► Exploring the selective sensitivity of MgONTs against CO and NO