▎ 摘　　要

Carbon-based catalysts are engineered by either atomic-scale heteroatom doping or intrinsic structural tuning. However, their synergistic effects are yet to be well-understood. Herein, we report a theoretical investigation, based on first-principles simulations, devoted to the catalytic characteristics of graphene in an oxygen reduction reaction (ORR), where graphene is designed with different curvatures and doped with individual N atoms. We discover that the synergistic effect of straining and nitrogen doping (N-doping) can be more effective in improving the performance of ORR compared to N-doped graphene, strained graphene, and other graphenerelated structures. Such a synergistic effect can be attributed to the fact that N-doping reduces the bandgap, promotes electron mobility, and facilitates the transfer of electrons to O-2, whereas straining enhances the electronic orbit coupling interaction between the substrate and the adsorbed O-2. In the future, our study will have important implications in understanding the synergistic mechanism of straining and N-doping in graphene, and thus, designing novel carbon-based catalysts.