کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7941597 | 1513201 | 2016 | 27 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A computational study on the SO2 adsorption by the pristine, Al, and Si doped BN nanosheets
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
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چکیده انگلیسی
It has been previously indicated that SO2 gas cannot be detected by graphene and a carbon nanotubes. Herein, the reactivity and electronic sensitivity of a boron nitride (BN) nanosheet and its Al- and Si-doped forms to the SO2 gas was investigated, using density functional theory. It was mainly found that, 1) the BN sheet has a good sensitivity to SO2 gas, but it suffers from a weak interaction energy, 2) replacing a B atom of the BN sheet by an Si atom significantly increases its reactivity but does not change the sensitivity, 3) the Al-doping moderately increases the reactivity and significantly improves the sensitivity. The adsorption energy is about â7.3, â24.3, and â51.3 kcal/mol on the pristine, Al-doped and Si-doped BN sheets. After the adsorption of SO2 gas on the Al-doped BN sheet, it is converted from a semiconductor to a semimetal compound, indicating that it may be used in the SO2 sensor devices. A recovery time of about 23.8 min at 298 K and 27.6 s at 335 K is predicted for Al-doped BN sheet. Also, the effect of density functional on the results are investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Superlattices and Microstructures - Volume 100, December 2016, Pages 350-357
Journal: Superlattices and Microstructures - Volume 100, December 2016, Pages 350-357
نویسندگان
F. Behmagham, E. Vessally, B. Massoumi, A. Hosseinian, L. Edjlali,