Toxic Cyanogen Gas Sensing using Bowl-Like B30 Nanostructure: A Theoretical Study

So far several studies have been reported for the adsorption of cyanogen molecule by different nanostructures [1]. Continuing our recent [2-4] interest to find out promising nanosensor for detection of cyanogen, in this work, an attempt has been made to study sensing performance of bowl-like B30 nanostructure toward toxic cyanogen gas using density functional theory (DFT) at B97D/6−31+G (d) computational level. Cyanogen is used as high-energy fuel includes its application in missiles fuel. The design of cyanogen sensors is very important for monitor and control of cyanogen gas in the environment. The results reveal that B30 nanostructure is a proper sensor for sense of toxic cyanogen gas. The most favorite adsorption site of B30 is the exterior boron atoms that lead to the adsorption energy of -78.48 (kJ/mol). It is well worth to mention that intervention of moistness, oxygen and nitrogen molecules in the air is an essential parameter in the design of proper nanosensor for detection of molecular moieties. Hereupon in the present study, competitive sensing of cyanogen gas in the presence of water and oxygen molecules is also considered. Significant changes in the electronic properties of B30 due to adsorption of cyanogen gas enable it to be used in detection of toxic cyanogen gas.