مشخصات پژوهش

عنوان	A DFT study of single-atom catalysis of CO oxidation using carbon-embedded hexagonal boron nitride monolayer
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	BN sheet; CO oxidation; Langmuir–Hinshelwood mechanism; Eley–Rideal mechanism; DFT.
چکیده	The catalytic oxidation of CO by O2 molecule under mild conditions is one of the attractive processes in chemistry and industry. In the present study, by means of periodic density functional theory calculations, the potential of experimentally available carbon-doped hexagonal boron nitride (h-BN) nanosheets as a metal-free catalyst for the CO oxidation is investigated. It is found that C-doping induces high spin density into BN monolayer which is mainly localized over the C and its neighboring N or B atoms. Both Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms are considered for the CO oxidation reaction. The calculated reaction barriers reveal that the CO oxidation proceeds first via the LH mechanism CO + O2 → OCOO → CO2 + O* and then via the ER mechanism CO + O* → OCO* → CO2. Our results suggest that the CO oxidation catalyzed by the C-doped h-BN sheets is likely to occur at the normal condition.
پژوهشگران	مهدی اسرافیلی دیزجی (نفر اول)، فرزاد ارحمتدی راد (نفر دوم)