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Investigation of Sarin Nerve Agent Adsorption Behavior on BN Nanostructures: DFT Study

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Abstract

The adsorption behavior and electronic response of BN nanosheet, nanotube, and nanocage to sarin gas, a nerve agent, were studied using density functional theory calculations. The adsorption energy is increased by increasing the BN nanostructure curvature, and it is about − 0.5, − 1.6, and − 3.4 kcal/mol for BN sheet, tube, and cage, respectively. The BN sheet and tube are insensitive to sarin gas. Although the BN cage is sensitive, it suffers from a weak interaction, and low adsorption capacity. To overcome this problem the BN cage is doped with different impurity atoms including, Sc, Al, Si, and C. The Sc and Al dopings significantly increase the reactivity of BN cage to sarin but the sensitivity is not increased sensibly. The Si and C dopings make the BN cage more reactive and sensitive to sarin gas. The C-doped BN nanocage may be a promising sensor because of its higher sensitivity, compared to the Si-doped one. After the sarin adsorption on the C-doped BN cage, its gap decreases by about 64.0% which exponentially increases the electrical conductivity, creating an electrical signal. Also, the recovery time is about 7.9 × 1015, 1.4 × 1023, 0.004, and 0.013 s for Sc, Al, Si, and C-doped BN cages, respectively.

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Authors and Affiliations

  1. Chemistry and Chemical Engineering Research Center of Iran, Tehran, Iran

    Rasool Amirkhani

  2. Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box 41996-13776, Rasht, Guilan, Iran

    Mohammad Hassan Omidi

  3. Department of Physical Chemistry, Faculty of Chemistry, University of Tabriz, Tabriz, Iran

    Reza Abdollahi

  4. Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran

    Hamed Soleymanabadi

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  1. Rasool Amirkhani
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  2. Mohammad Hassan Omidi
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  3. Reza Abdollahi
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  4. Hamed Soleymanabadi
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Correspondence to Hamed Soleymanabadi.

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Amirkhani, R., Omidi, M.H., Abdollahi, R. et al. Investigation of Sarin Nerve Agent Adsorption Behavior on BN Nanostructures: DFT Study. J Clust Sci 29, 757–765 (2018). https://doi.org/10.1007/s10876-018-1398-y

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  • DOI: https://doi.org/10.1007/s10876-018-1398-y

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