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مهدی اسرافیلی دیزجی

مهدی اسرافیلی دیزجی

مرتبه علمی: استاد
ارکید:
تحصیلات: دکترای تخصصی
اسکاپوس:
دانشکده: دانشکده علوم پایه
نشانی:
تلفن:

مشخصات پژوهش

عنوان
A DFT study on the healing of N-vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule
نوع پژوهش
JournalPaper
کلیدواژه‌ها
boron nitride nanosheet; boron nitride nanotube; healing; carbene; DFT.
سال
2017
مجله International Journal of Quantum Chemistry
شناسه DOI
پژوهشگران Mehdi D. Esrafili ،

چکیده

In the present work, density functional theory calculations are used to investigate the healing mechanism of a N-vacancy defect in boron nitride nanosheet (BNNS) or nanotube (BNNT) with a CH2 molecule. The healing process starts with the chemisorption of CH2 at the defect site, followed by its dehydrogenation over the surface. Next, a H2 molecule is produced which can be easily released from the surface due to its small adsorption energy. For the dehydrogenation of CH2 molecule over the defective BNNS or BNNT, the first C-H bond dissociation is the rate determining step. Our results indicate that the dehydrogenation of CH2 over BNNS is both thermodynamically and kinetically more favorable than over BNNT. Besides, this study proposes a novel method for achieving C-doped BNNSs and BNNTs. Given that the healing process proceeds without using a metal catalyst, therefore no any purification is needed to remove the catalyst.