Adsorption properties of hydrazine on pristine and Si-doped Al12N12 nano-cage. (3rd May 2016)

• Record Type: Journal Article
• Authors: Baei, Mohammad T.; Soltani, Alireza; Hashemian, Saeedeh
• Is Part Of: Phosphorus, sulfur, and silicon and the related elements. Volume 191:Number 5(2016)
• Page Start: 702
• Page End: 708
• Publication Date: 2016-05-03
• Subjects: Aluminum nitride nano-cage -- hydrazine -- adsorbent -- sensor; Sulfur compounds -- Periodicals; Organosulfur compounds -- Periodicals; Phosphorus compounds -- Periodicals; Organophosphorus compounds -- Periodicals; Silicon compounds -- Periodicals; Organosilicon compounds -- Periodicals; 546
• DOI: 10.1080/10426507.2015.1072183
• Languages: English
• ISSNs: 1042-6507

Abstract

GRAPHICAL ABSTRACT: Abstract: The interaction of hydrazine (N2 H4 ) molecule with pristine and Si-doped aluminum nitride (Al12 N12 ) nano-cage was investigated using the density functional theory calculations. The adsorption energy of N2 H4 on pristine Al12 N12 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 N2 H4 and Al12 N12 nano-cage, N2 H4 molecule exhibits high sensitivity toward Si-doped Al12 N12 nano-cage so that the energy gap of the Si-doped Al12 N12 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 N2 H4 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 Al12 N11 is anticipated to be a potential novel sensor for detecting the presence of N2 H4 molecule.