Density functional study on the adsorption and dissociation of nitroamine over the nanosized tube of MgO

• The adsorption of nitroamine molecule was investigated on an MgO nanotube (MgONT).
• Dissociation of nitroamine at the open ends of MgONT is thermodynamically feasible.
• Electronic properties of MgONTs were slightly changed after the adsorption process.

The adsorption of nitroamine (NH2NO2) molecule was investigated on an MgO nanotube (MgONT) using density functional theory in terms of energetic, electronic and geometric properties. It was found that adsorption and dissociation energies of NH2NO2 on the tube are about 20.7–47.7 and 24.9–49.6 kcal/mol, respectively. We found that the dissociation of nitroamine at the open ends of MgONT is thermodynamically feasible. Density of states analysis shows that the electronic properties of the MgONT were slightly changed after the adsorption and dissociation of NH2NO2 molecule.

The adsorption of nitroamine molecule was investigated on an MgO nanotube using density functional theory.Figure optionsDownload as PowerPoint slide