Abstract: | Adsorption of N2O molecule by using density functional theory calculations at the B3LYP/6–31G* level onto pristine and Si‐doped B12N12 nanocage in terms of energetic, geometric, and electronic properties was investigated. The results of calculations showed that the N2O molecule is physically adsorbed on the pristine and Si‐doped B12N12 (SiN) models, releasing energies in the range of –1.13 to –2.02 kcal mol?1. It was found that the electronic properties of the models have not changed significantly upon the N2O adsorption. On the other hand, the adsorption energy of N2O on the Si‐doped B12N12 (SiB model) was about –67.20 kcal mol?1and the natural bond orbital charge of 0.58|e| is transferred from the nanocage to the N2O molecule. In the configuration, the O atom of N2O molecule is bonded to the Si atom of the nanocage, so that an N2 molecule escapes from the wall of the nanocage. The results showed that the SiB model can be an adsorbent for dissociation of the N2O molecule. |