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GRAPHICAL ABSTRACT
Abstract
The interaction of hydrazine (N2H4) molecule with pristine and Si-doped aluminum nitride (Al12N12) nano-cage was investigated using the density functional theory calculations. The adsorption energy of N2H4 on pristine Al12N12 in different configurations was about –1.67 and –1.64 eV with slight changes in its electronic structure. The results showed that the pristine nano-cage can be used as a chemical adsorbent for toxic hydrazine in nature. Compared with very low sensitivity between N2H4 and Al12N12 nano-cage, N2H4 molecule exhibits high sensitivity toward Si-doped Al12N12 nano-cage so that the energy gap of the Si-doped Al12N12 nano-cage is changed by about 31.86% and 37.61% for different configurations in the SiAl model and by about 26.10% in the SiN model after the adsorption process. On the other hand, in comparison with the SiAl model, the adsorption energy of N2H4 on the SiN model is less than that on the SiAl model to hinder the recovery of the nano-cage. As a result, the SiN Al12N11 is anticipated to be a potential novel sensor for detecting the presence of N2H4 molecule.