Abstract
The performance of single atom catalyst (SAC) is strongly affected by its carrier. Five configurations with single vacancy, double vacancy, and defect site were calculated using density functional theory (DFT), and it was found that the electronic structure and state density were effectively regulated after introducing the B atom. The ORR activity was studied by doping different coordination layers. The results show that when doped with the second coordination layer of Co-DVG-N4 configuration, B can improve the adsorption strength of the central Co atom to the oxygen intermediate and show excellent ORR activity. Co-DVG-N4-B4(12.9 %) and Co-DVG-N4-B5(16.1 %) have relatively low overpotentials of 0.49 V and 0.47 V, providing an effective theoretical basis for rationalizing efficient electrocatalysts based on Co carbon materials.
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