Al-doped Boron Nitride Nanosheets as CO2 Gas Sensor: A DFT Study
عنوان مقاله: Al-doped Boron Nitride Nanosheets as CO2 Gas Sensor: A DFT Study
شناسه ملی مقاله: ISPTC20_141
منتشر شده در بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰) در سال 1396
شناسه ملی مقاله: ISPTC20_141
منتشر شده در بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰) در سال 1396
مشخصات نویسندگان مقاله:
K Azizi - Department of Science, University of Kurdistan, Sanandaj, Iran
R Omidirad - Department of Science, University of Kurdistan, Sanandaj, Iran
خلاصه مقاله:
K Azizi - Department of Science, University of Kurdistan, Sanandaj, Iran
R Omidirad - Department of Science, University of Kurdistan, Sanandaj, Iran
The adsorption of CO2 on both cases of the Al-doped boron nitride nanosheets, B atom replaced by Al(AlB) and N atom replaced by Al (AlN), was studied at the DFT-M062-X/6-311g (d,p) level. The results indicate thatCO2 prefers to adsorb via O head on both AlB-BNNS and AlN-BNNS systems through physisorption process.Moreover, for both AlB and AlN cases the direction of charge transfer is from CO2 to the Al-doped nanosheets and uponthe CO2 adsorption the energy gap of adsorbents decreases remarkably.
کلمات کلیدی: Al –doped BNNS; adsorption; CO2; DFT
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/741875/