期刊
MOLECULAR PHYSICS
卷 116, 期 17, 页码 2196-2204出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2018.1467051
关键词
Sensor; cyanogen; B-30; DFT
In this work, an attempt has been made to study sensing performance of bowl-like B-30 nanostructure towards toxic cyanogen gas using density functional theory (DFT) at B97D/6-31+G(d) computational level. The results reveal that B-30 nanostructure is a proper sensor for sensing of toxic cyanogen gas. The most favourite adsorption site of B-30 is the exterior boron atoms that lead to the adsorption energy of -78.48 (kJ/mol) with the remarkable change in electronic properties of B-30. The competitive sensing of cyanogen gas in the presence of water, oxygen and nitrogen molecules is also considered. Significant changes in the electronic properties of B-30 due to adsorption of cyanogen in presence of O-2, H2O and N-2 gases enable it to be used in the detection of toxic cyanogen gas in air. [GRAPHICS] .
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据