【摘 要】
：
The performance of an electrocatalyst is closely correlated with the binding strength of key oxygen-containing intermediates,i.e.,*OOH,*O and *OH,in the oxygen
【机 构】
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Key Laboratory of Applied Chemistry,Hebei Key Laboratory of Heavy Metal Deep-Remediation in Water an
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The performance of an electrocatalyst is closely correlated with the binding strength of key oxygen-containing intermediates,i.e.,*OOH,*O and *OH,in the oxygen reduction reaction(ORR)and oxygen evo-lution reaction(OER).Facile strategies to achieve favorable binding strength of these oxygen-containing species are urgently demanded,yet it still remains great challenges.Herein,the Zn-Co bimetallic isola-tion,which serves as an ideal model,is studied systematically by the density functional theory(DFT).Reaction activity volcano plots are built from 48 models,among them the ZnCoN6-gra(l)configuration is confirmed to be the most stable,featured of the strongest interaction with the oxygen-containing spe-cies.Optimal ΔG*o(free energy change of an atomic oxygen containing intermediate)is facilitated,which effectively drifts the volcano peaks of ORR and OER closer to each other,enabling promising bifunctional catalyst.Moreover,the small overpotential in the simulation of protonation and oxidation by hydroxy groups rationalizes the durability of the catalyst in both acid and alkaline media.
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