A Comparative Computational Investigation on Amantadine Adsorption on the Surfaces of Pristine, C-, Si-, and Ga-doped Aluminum Nitride Nanosheets
محل انتشار: فصلنامه مقالات شیمی، دوره: 4، شماره: 1
سال انتشار: 1402
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 45
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شناسه ملی سند علمی:
JR_JCHE-4-1_006
تاریخ نمایه سازی: 30 بهمن 1402
چکیده مقاله:
Amantadine is a multipurpose medication that its determination is of great importance. Therefore, in this investigation, the performance of pristine, C-, Si-, and Ga-doped aluminum nitride nanosheets as a sensor for electrochemical detection of AT was evaluated by density functional theory computations. The calculated adsorption energies were -۱۷.۲۲, -۱۹.۰۶, -۲۸.۹۸, and -۲۰.۳۶ kcal/mol in the cases of pristine, Si-, Ga-, and C-doped nanosheets, respectively. Hence, the strongest interaction was observed between AT and Ga-doped aluminum nitride nanosheet. On the other hand, the band gap values of pristine, Si-, Ga-, and C-doped nanosheets experienced -۱.۸۱%, -۱۰.۵۹%, -۲۰.۷۴%, -۲.۵۳% decrease in the adsorption process of AT indicating when AT adsorbs on the surface of Ga-doped AlN nanosheet the electrical conductivity improved more tangibly in comparison to the other scrutinized nanostructures and this adsorbent can be used as an excellent electrocatalytic modifier for the development of novel electrochemical sensors for the detection of AT.
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نویسندگان
Babak Mohammadi
Department of Chemistry, Payame Noor University, PO Box ۱۹۳۹۵-۳۶۹۷ Tehran, Iran
Mohammad Reza Jalali Sarvestani
Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran