A Density functional theory study of the sensitivity of two-dimensional BN nanosheet to nerve agents cyclosarin and tabun

摘要

We investigated the reactivity and sensitivity of pristine, and Al-doped boron nitride (Al-BN) nanosheets to nerve agents including cyclosarin (GF) and tabun (GA) by means of density functional calculations. A weak interaction is predicted for both GF and GA with the pristine BN sheet with adsorption energies of 12.0 and 10.9 kcal/mol, respectively. Calculations show that the carbonyl oxygen atom of both GF and GA are the most nucleophile active site. The electronic sensitivity of the BN nanosheet is predicted to be negligible to these nerve agents. To overcome this problem, we have replaced a B atom of the sheet by an Al atom and investigated the adsorption process. It was found that the reactivity of the sheet in significantly increased to these agents after the Al-doping while the electronic sensitivity is improved only for GA gas. By adsorbing the GA on the Al-BN, its electrical conductivity is largely increased because of a decrease about 32.6% in the HOMO-LUMO energy gap. We have concluded that the Al-doping process helps the BN sheet to detect the GA gas and may be used in its sensor devices. (C) 2017 Elsevier B.V. All rights reserved.