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

作者：Baei Mohammad T^*; Soltani Alireza; Hashemian Saeedeh

来源：Phosphorus, Sulfur, and Silicon and the Related Elements, 2016, 191(5): 702-708.

DOI：10.1080/10426507.2015.1072183

• Aluminum nitride nano-cage
• hydrazine
• adsorbent
• sensor

The interaction of hydrazine (N2H4) molecule with pristine arid Si-doped aluminum nitride (Al12N12) nano cage was investigated using the density functional theory calculations. The adsorption energy of N2H4 on pristine Al12Ni2 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 lovy sensitivity between N2H4 and Al12N12 nano-cage, N2H4 molecule exhibits high sensitivity toward Si-doped Al12N12 nano-cage so that tl-ie eriergy gap of the Si-doped Al12N12 nano-cage is changed b)/ about 3136% and 37 61%for different configurations in the Si-Al model and by about 26.10% in the Si-N model after the adsorption process. On the other hand, in comparison with the Si-Al model, the adsorption energy of N2H4 on the Si-N model is less than that on the Si-Al model to hinder the recovery of the nano-cage. Asa result, the SiNAl12N11 is anticipated to be a potential novel sensor for de ectirig the presei-ice of N2H4 molecule

• 出版日期2016