Identifying the Zn-Co binary as a robust bifunctional electrocatalyst in oxygen reduction and evolution reactions via shifting the apexes of the volcano plot  

作　　者：Jing Wang Rui Xu Yuling Sun Qian Liu Meirong Xia Yan Li Faming Gao Yufeng Zhao John S.Tse 

机构地区：[1]Key Laboratory of Applied Chemistry,Hebei Key Laboratory of Heavy Metal Deep-Remediation in Water and Resource Reuse,School of Environmental and Chemistry Engineering,Yanshan University,No.438,Hebei St(W),Qinhuangdao 066004,Hebei,China [2]Institute of Sustainable Energy/College of Science,Shanghai University,Shanghai 200444,China [3]Department of Physics and Engineering Physics,University of Saskatchewan,Saskatoon,SK S7N 5B2,Canada

出　　处：《Journal of Energy Chemistry》2021年第4期162-168,共7页能源化学（英文版）

基　　金：the National Natural Science Foundation of China(No.21403185 and 51774251);the Hebei Natural Science Foundation for Distinguished Young Scholars(B2017203313);the Hundred Excellent Innovative Talents Support Program in Hebei Province(SLRC2017057)for financial support。

摘　　要：The performance of an electrocatalyst is closely correlated with the binding strength of key oxygencontaining intermediates,i.e.,*OOH,*O and*OH,in the oxygen reduction reaction(ORR)and oxygen evolution 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 isolation,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(I)configuration is confirmed to be the most stable,featured of the strongest interaction with the oxygen-containing species.Optimal △G*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.

关 键 词：Single-atom catalyst Oxygen reduction Electrocatalysis DFT Reaction volcano 

分 类 号：TQ426[化学工程]