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In this work, the catalytic activity of Ru‐N4 doped fullerenes (Ru‐N4‐C54 and Ru‐N4‐C64) for oxygen reduction reaction (ORR) and CO oxidation reaction (COOR) has been systematically investigated from thermodynamics and kinetics by density functional theory (DFT). For ORR, DFT results display that Ru‐N4‐C54 and Ru‐N4‐C64 have satisfactory catalytic behavior both thermodynamically and kinetically. The...