▎ 摘　　要

On the basis of density functional theory (DFT), Co/C (carbon) catalyst was designed theoretically to improve the catalytic activity of the carbon-supported cobalt composite catalyst. The quantum chemical information was analyzed to explore the rules between structures, and then high-activity catalysts were selected according to molecular orbital energy. Theoretical calculation showed that the quaternary Co catalyst structure is the most stable structure with high catalyst activity. Then, the nitrogen (N) atoms were introduced to further improve the catalyst activity, and finally the best catalyst was selected as the quaternary atomically loaded N-doped Co/C catalyst. The oxygen reduction reaction (ORR) mechanism of selected Co/C catalyst was studied through theoretical calculation. The results showed that the overall process stability of the 4e(-) ORR pathway on C and N atoms is high, and the activation effect of the reactant O-2 is optimal; the overall energy barrier span is significantly lower than that without the catalyst.