مشخصات پژوهش

صفحه نخست /A mechanistic ...
عنوان A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene
نوع پژوهش مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها Electrocatalyst Graphene N2 reduction Overpotential DFT
چکیده The electrochemical reduction of N2 is an important industrial process, which offers an alternative route to the Haber-Bosch procedure for NH3 production. Here, by the method of first-principles calculations, we introduce Ni4 supported defective graphene (Ni4-Gr) as an efficient substrate to convert N2 into NH3. The enzymatic, alternating and distal mechanisms are investigated for N2 reduction to explore catalytic activity of Ni4-Gr surface. By analyzing the free energy diagrams, it is obtained that Ni4-Gr exhibits high catalytic performance for N2 reduction via the enzymatic pathway with an overpotential value of 0.50 V at normal temperature.
پژوهشگران نصیبه سعیدی (نفر اول)، مهدی اسرافیلی دیزجی (نفر دوم)، جابر جهانبین (نفر سوم)