Impact of Venomous Agent X (VX) Adsorption on the Structural and Electronic Properties of BN Nanosheet, Nanotube and nanocage-A DFT-D3 Study

The removal and detection of harmful gases from contaminated air has received a great deal of attention in the scientific community. In this study the interaction of toxic nerve agent Venomous Agent X (VX) with boron nitride (BN) nanosheet, nanotube and nanocage is investigated using density functional theory (DFT). The findings revealed that the target gas tends to adsorb on to the boron atom through P = O bond for the considered nanostructures. The results suggested that the electronic properties of the boron nitride nanotube (BNNT) are well altered leading to reduced energy gap and thereby resulting in increased conductivity. Among the considered nanostructures the highest adsorption energy is identified for B12N12 nanocage, recording a value of -30.85 kcal/mol which in turn makes desorption an almost impossible process. Similarly, the BN nanosheet is also seen with higher recovery time and less sensitive due to its wide energy gap and henceforth not be an effective sensor. On the other hand, the study also confirms that with a small recovery time of 2.59s in average and hence could be a potentially effective sensor for the detection of the toxic gas. Our findings could deliver a basic interpretation on the behavior of these BN based nanomaterials towards adsorption of VX nerve agent. Thereby, supporting the research community towards new perspectives on the development of gas sensors in nanotechnology.