Can bowl-like B-30 nanostructure sense toxic cyanogen gas in air?: a theoretical study

摘要

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.