DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases.

[Display omitted] • The report compares the adsorption of small gaseous molecules including, N 2 O, NO 2 , NO, H 2 S, SO 2 , and SO 3 onto the Be 12 O 12 , Mg 12 O 12 & Ca 12 O 12 nanocages within the density functional theory framework. • Our thermodynamic analysis reveals that the gaseous molecules strongly bind with C 12 O 12 nanocage with the maximum interaction energy of ∼ 124 kcal/mol for SO 3 @Ca 12 O 12. • The general trend of adsorption of small gaseous molecules onto the selected nanocages is as follows Ca 12 O 12 > Mg 12 O 12 > Be 12 O 12. • These gaseous molecules cause a significant effect on the electronic behaviour of nanocages. The gas sensing applications of nanocages find intense attention in environmental monitoring. In this research, the adsorption of nitrogen and sulfur-containing gaseous molecules i.e., N 2 O, NO 2 , NO, H 2 S, SO 2, and SO 3 on inorganic oxide nanocages are analyzed through DFT simulations. The adsorption of gaseous molecules with Be 12 O 12 , Mg 12 O 12, and Ca 12 O 12 is illustrated through the adsorption energies, optimized geometries, and electronic properties like HOMO-LUMO energies and NBO analysis. Our theoretical analysis indicates that the molecules strongly bind with the Ca 12 O 12 nanocage. The adsorption energies of N 2 O@Ca 12 O 12 , NO 2 @Ca 12 O 12 , NO@Ca 12 O 12 , H 2 S@Ca 12 O 12 , SO 2 @Ca 12 O 12 and SO 3 @Ca 12 O 12 are −11.79, −46.53, −26.51, −50.26, −78.64 and −123.62 kcal/mol, respectively. Moreover, the HOMO-LUMO orbital analysis, density of state analysis (DOS), and natural bond orbital (NBO) analysis illustrate the significant impact of adsorption of these molecules on the electronic properties of respective nanocages, especially Ca 12 O 12. Finally, it can be concluded that the Ca 12 O 12 nanocage shows promising sensitivity towards the gaseous molecules which is followed by Mg 12 O 12 and Be 12 O 12. [ABSTRACT FROM AUTHOR]