DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages

The adsorption of SO 2 , NO 2 , and NH 3 toxic gases on Al 24 N 24 and Al 24 N 23 C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial density of states (PDOS), thermodynamic relationships, non-covalent interaction (NCI), and quantum theory of atoms in molecules (QTAIM) were considered. The results reveal that carbon-doped Al 24 N 24 nanocage increases the adsorption energies for SO 2 and NO 2 gases while decreasing the adsorption energy of NH 3 gas. The Δ G for all configurations were negative except the configurations A1 and G2 confirming the weak adsorption of these two complexes. In conclusion, Al 24 N 24 and Al 24 N 23 C nanocages are in general promising adsorbents for the removal of SO 2 , NO 2 , and NH 3 toxic gases. The Al 24 N 24 and Al 24 N 23 C nanocages are ideal electronic materials.