عنوان
|
Catalytic reduction of nitrous oxide over boron-doped C3N monolayers: A DFT study
|
نوع پژوهش
|
مقاله چاپشده در مجلات علمی
|
کلیدواژهها
|
C3N monolayer; N2O reduction; DFT; catalyst; B-doping
|
چکیده
|
Using DFT calculations, a novel metal-free catalyst is proposed for reduction of nitrous oxide (N2O). It is found that the presence of a B impurity can modify the surface reactivity of C3N and promote the effective adsorption of N2O. The reduction of N2O over B-doped C3N nanosheets starts with the adsorption of this molecule, followed by its decomposition into N2 and an active oxygen atom (O*). By overcoming a small activation energy, the O* moiety can be then eliminated by a CO molecule. The results suggest that B-doped C3N nanosheets are promising catalysts to remove the environmentally harmful N2O molecules.
|
پژوهشگران
|
صفا حیدری (نفر دوم)، مهدی اسرافیلی دیزجی (نفر اول)
|