Adsorption properties of hydrazine on pristine and Si-doped Al₁₂N₁₂ nano-cage

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 SiAlmodel and by about 26.10 in the SiNmodel after the adsorption process. On the other hand, in comparison with the SiAlmodel, the adsorption energy of N₂H₄ on the SiNmodel is less than that on the SiALmodel to hinder the recovery of the nano-cage. As a result, the SiNAl₁₂N₁₁ is anticipated to be a potential novel sensor for detecting the presence of N₂H₄ molecule. © 2016 Taylor & Francis Group, LLC