DFT study of adsorbing SO(2), NO(2), and NH(3) gases based on pristine and carbon-doped Al(24)N(24) 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 ΔG 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.