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Title

Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): A Computational Study

Year: 1399
COI: JR_JWENT-5-1_003
Language: EnglishView: 232
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Authors

Mohammad Reza Jalali Sarvestani - Young Researchers and Elite Club, Yadegar-e-Imam Khomeini(RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran
Roya Ahmadi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran

Abstract:

This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic equilibrium constants (Kth) revealed the adsorption process is experimentally feasible, spontaneous, exothermic and Irreversible. The highly negative adsorption energy values and bond lengths between B12N12 and trinitroanisole indicated the interaction between the adsorbate and the adsorbent is a chemisorption process. The N-O and C-N bond lengths and the density values showed that trinitroanisole complexes with boron nitride cage have higher explosive velocity and detonation pressure than the pure trinitroanisole without B12N12. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied and the findings proved B12N12 is an excellent sensing material for fabricating novel electrochemical and thermal sensors for detection of trinitroanisole.

Keywords:

Paper COI Code

This Paper COI Code is JR_JWENT-5-1_003. Also You can use the following address to link to this article. This link is permanent and is used as an article registration confirmation in the Civilica reference:

https://civilica.com/doc/1029723/

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If you want to refer to this Paper in your research work, you can simply use the following phrase in the resources section:
Jalali Sarvestani, Mohammad Reza and Ahmadi, Roya,1399,Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): A Computational Study,https://civilica.com/doc/1029723

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