Boron nitride nanotubes (BNNTs) as a potential sensor for detection of hydroperoxyl radial (HO2): A DFT study
محل انتشار: بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰)
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 435
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شناسه ملی سند علمی:
ISPTC20_079
تاریخ نمایه سازی: 2 تیر 1397
چکیده مقاله:
In this present study, the adsorption behavior of HO2 radical on the exterior surface of (5, 0) zigzag boronnitride nanotube (BNNT) using density functional theory (DFT) has been investigated. The electronic structures andgeometries of studied complexes were calculated at B3LYP-D3/6-31++G (d, p) computational level. After fulloptimization without symmetry constrain, three desirable configurations (A, B, C) were obtained. The value ofadsorption energy for the most stable configuration (A) is computed -0.68 eV, indicating physisorption process.Meaningful change of HOMO-LUMO gap after adsorption process confirming BNNT can be introduced as a promisingsensor for sensing of HO2 radical.
نویسندگان
M Noormohammadbeigi
Department of Chemistry, Lorestan University, Khorram Abad, ۴۴۳۱۶-۶-۸۱۵۱, Iran
M Solimannejad
Department of Chemistry, Faculty of Science, Arak University, Arak, ۳۸۱۵۶-۸-۸۳۴۹, Iran