Adsorption behavior of VX nerve agent on X12Y12 nanocages: a density functional theory study

Herein our study, analysis on the adsorption of VX nerve agent on to X12Y12(Al12N12, Al12P12, C12Si12 and Mg12O12) nanocages is done using density functional theory (DFT). All the calculations were performed using DFT/B3LYP-D3/6-31G (d) basis set, to delve into the capability of these nanocages for sensing and adsorption of VX. Various parameters such as adsorption energy (E-ads), energies of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), Fermi energy (E-F), work function alteration (%triangle Phi), energy gap (E-g), global electron density transfers (GEDT) along with molecular electrostatic potential (MEP) and density of states (DOS) profiles of the isolates and complex were calculated, compared and examined. The findings exhibited O atom of VX to interact with Al, Si and Mg atoms of the respective nanocages, and the nature of interaction was from nearly covalent to van der Waals. Furthermore, the potential for the nanocage to sense the target gas was analyzed by means of Fermi energy (E-F), alteration in work function (%triangle Phi) and its recovery time (tau). Among the considered nanostructures, Mg12O12 was recorded with the highest adsorption energy of-97.39 kcal/mol, suggesting it to be a promising adsorbent for VX.