Adsorption of sarin on zigzag boron-nitride nanotubes (BNNTs) via DFT
Computational and Theoretical Chemistry, vol.1243, 2025 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 1243
- Publication Date: 2025
- Doi Number: 10.1016/j.comptc.2024.114976
- Journal Name: Computational and Theoretical Chemistry
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, INSPEC
- Keywords: Sarin, BNNTs, Adsorption, GB molecule, Stability
- Open Archive Collection: Article
- Azerbaijan State University of Economics (UNEC) Affiliated: Yes
Abstract
To find a suitable sensitivity sensor for sarin molecule (GB) as a nerve agent, we have compared and contrasted the adsorption behavior of it on the exterior surfaces of the (4,0), (5,0), (6,0), (7,0) and (8,0) BNNTs, at B3LYP/6-311+G*. The equilibrium distances (RGB-BNNT), Eads., FMOs, Eg, DOS, D.M. (μ) and reactivity index are estimated for the adsorption process of GB on these BNNTs. The RGB-BNNT, Eads. and the electronic properties of the BNNTs are depend on the BNNT diameter and orientation of the GB molecule outside BNNTs. The shorter RGB-BNNT of 1.61 Å and Eads. of −12.58 kcal/mol reveals that the 40O conformer is the most favorable configuration in which oxygen atom of P[dbnd]O in GB molecule is situated above a boron atom of (4,0) BNNT. The longer RGB-BNNT of 3.81 Å and Eads. of −2.31 kcal/mol exhibits that the 80F conformer is the least favorable configuration in which florin atom of P[sbnd]F in GB molecule is situated above a boron atom of (8,0) BNNT. However, adsorption process is exothermic. By increasing of the BNNT's diameter and in going from (4،0) to (8،0) GB-BNNT complex either for the orientated P[dbnd]O or P[sbnd]F site; Eg and D.M. values are increased via the adsorption process. Henceforth, the designed 40O and 80F systems energetically are anticipated as the most and the least favorable complex, via the strong chemisorption and physisorption, respectively.