A comprehensive DFT study on the adsorption of tetryl on the surface of graphene
محل انتشار: نشریه آسیایی شیمی سبز، دوره: 4، شماره: 3
سال انتشار: 1399
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 429
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شناسه ملی سند علمی:
JR_AJGC-4-3_004
تاریخ نمایه سازی: 1 مرداد 1399
چکیده مقاله:
In this research study, computational simulation was used to study the adsorption of tetryl on the surface of graphene. For this purpose, the structures of graphene, tetryl and their complexes were optimized geometrically. Then, IR and Frontier molecular orbital calculations were implemented at 298-398 K at the intervals of 10°. The obtained thermodynamic parameters including, Gibbs free energy (ΔGad), adsorption enthalpy alterations (ΔHad), and thermodynamic equilibrium constants (Kth) revealed the adsorption of tetryl is exothermic, spontaneous, non-equilibrium, and experimentally feasible at the both evaluated configurations. The influence of temperature on the thermodynamic factors of the desired process was also evaluated and the results indicated that the 298.15 K was the best temperature for the graphene interaction with tetryl. The calculated specific heat capacity (CV) values revealed that the sensitivity of the produced graphene-tetryl complexes to the heat and shock have declined significantly. The increased nitrogen-oxygen bond lengths after the adsorption of tetryl to the surface of graphene exhibited that the explosive and destructive power of tetryl-graphene derivatives was higher than that of the pure tetryl. Some HOMO-LUMO related parameters such as energy gap, electrophilicity, chemical hardness, maximum transferred charge index (ΔNmax), and chemical potential were also calculated and discussed in details.
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نویسندگان
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, Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Shahre-Rey Branch, Tehran, Iran
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