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 X 12 Y 12 (Al 12 N 12 , Al 12 P 12 , C 12 Si 12 and Mg 12 O 12 ) 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 t...

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Bibliographic Details
Published in:Structural chemistry 2024-08, Vol.35 (4), p.1141-1154
Main Authors: S, Prince Makarios Paul, devi, D. Parimala, Praveena, G., R, Jeba Beula, Abiram, A.
Format: Article
Language:English
Subjects:
Adsorption
Aluminum
Chemistry
Chemistry and Materials Science
Computer Applications in Chemistry
Density functional theory
Density of states
Electron density
Electrons
Energy gap
Magnesium
Molecular orbitals
Nerves
Physical Chemistry
Recovery time
Theoretical and Computational Chemistry
Work functions
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Summary:Herein our study, analysis on the adsorption of VX nerve agent on to X 12 Y 12 (Al 12 N 12 , Al 12 P 12 , C 12 Si 12 and Mg 12 O 12 ) 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 (%∆Φ), 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 (%∆Φ) and its recovery time (τ). Among the considered nanostructures, Mg 12 O 12 was recorded with the highest adsorption energy of−97.39 kcal/mol, suggesting it to be a promising adsorbent for VX.
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-023-02256-3