مشخصات پژوهش

صفحه نخست /A comparative DFT study on ...
عنوان A comparative DFT study on the CO oxidation reaction over Al- and Ge-embedded graphene as efficient metal-free catalysts
نوع پژوهش مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها CO oxidation reaction Al-embedded graphene Ge-embedded graphene DFT LH mechanism ER mechanism
چکیده In the present study, by means of density functional theory (DFT) calculations, the catalytic oxidation of CO by O2 molecule is investigated over Al- and Ge-embedded graphene. The large atomic radius of these dopant atoms can induce a local surface curvature and modulate the electronic structure properties of the graphene sheet through the charge redistribution. It is found that the adsorption of molecular O2 over Al- or Ge-embedded graphene is stronger than that of CO molecule. The CO oxidation reaction by molecular O2 on Al- and Ge-embedded graphene is comparably studied. The results indicate that a two-step process can occur, namely, CO + O2 → CO2 + Oads and CO + Oads → CO2. Furthermore, the computed activation energy (Eact) for the first reaction on Ge-doped graphene is lower than that of Al-doped one, and the formation of second CO2 molecule on both surfaces can occur rapidly due to its low energy barrier (0.1 eV).
پژوهشگران هادی عبدالله پور (نفر سوم)، پریسا نعمت الهی (نفر دوم)، مهدی اسرافیلی دیزجی (نفر اول)