With industrial development and environmental deterioration, fuel cell catalysts have attracted the attention of scientists. Traditional platinum-based catalysts have been unable to meet research and commercial needs due to their expensive and unstable characteristics; so, it is necessary to find a replacement for platinum-based catalysts. Metal-nitrogen-carbon catalysts have gradually become popular due to their low cost and easy availability. In this paper, we designed 15 catalysts through ZIF-8 and identified four catalysts through the calculation of E HOMO , E LUMO , ΔE,and Fukui index. By calculating the ORR path of these four catalysts, we found that (C 3 N 2 H 3 ) 2 Ni and (C 3 N 2 H 3 ) 3 Co were excellent ORR catalysts. For (C 3 N 2 H 3 ) 6 Co 2 , we have designed four paths. However, we found that two of the four paths did not converge under set parameters. We speculated that the two nonconvergent paths may be suitable for ORR, hoping that our calculation will bring new possibilities to nonnoble metal catalysts.Advanced catalysts, with advantages of low cost, efficient activity, and high stability for the slow oxygen reduction reaction (ORR), are essential for energy conversion devices, such as the fuel cell. 1 Until now, Pt-based materials are still the most efficient ORR catalyst. However, Pt-based materials face major commercialization challenges including high cost, limited resources, poor durability, and tolerance to poisoning. [2][3][4] Therefore, it is necessary to find nonprecious metal-based catalysts with low price, high activity, and high stability instead of the Pt catalyst. 5,6 Transition metal-nitrogen-carbon materials (M-N-C,