مشخصات پژوهش

عنوان	N2O reduction over a porous Si-decorated carbon nitride fullerene: A DFT study
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	N2O reduction; adsorption; catalyst; DFT; metal-free
چکیده	Using the DFT calculations, we explore the possibility of using a porous Si-decorated carbon nitride fullerene (Si@C24N24) as a potential catalyst for reduction of N2O. Our results indicate that Si atom is stably anchored in the N4 cavity of C24N24 with a large adsorption energy of -6.85 eV. A N2O molecule can be easily dissociated into N2 and Oads species over the Si atom of Si@C24N24. The activation energy for the removing of Oads by CO molecule is only 0.37 eV. Moreover, the reduction of N2O by CO can be selectively performed in the presence of H2O and O2 molecules.
پژوهشگران	بهرام نژاد ابراهیمی (نفر دوم)، مهدی اسرافیلی دیزجی (نفر اول)