{"title":"Theoretical Screening of the Synergetic Effect of Dual-Metal Atom Catalysts for Bifunctional ORR/OER.","authors":"Feng Tan, Shuaikun Liu, Lihong Yang, Hao Cui, Chengxiong Wang, Jian Liu, Wenhui Ma, Chun-Gang Min, Wei Li, Yunkun Zhao, Feng Liu","doi":"10.1002/cphc.202401070","DOIUrl":null,"url":null,"abstract":"<p><p>The metal catalysts are widely practiced in zinc-air batteries. However, the sluggish kinetics of oxygen-involved reduction and evolution reactions (ORR/OER) hinder energy efficiency improvement. In order to explore high-efficiency, durable, and cheap bifunctional oxygen catalysts, a series of bimetallic atomic catalysts (BACs) by anchoring M1M2N8 (M1, M2=Mn, Fe, Co, Ni, Cu and Zn) in graphene were constructed through density functional theory calculations. Among the studied catalyst, CoCoN8, CoCuN8, CoNiN8, CoN4, are the most pormising ORR/OER bifunctional catast with the overpotential of 0.22 V/0.29 V, 0.27 V/0.24 V, 0.31 V/0.32 V and 0.44 V/0.32 V. Moreover, CoCuN8, CoCoN8 and CoNiN8 located on the top of both ORR and OER volcano plot, suggesting outstanding ORR and OER bifunctional catalyst activity. In summary, the synergetic effect of two transition metal atoms can adjust local electron structure and the location of d-band-center, and then, tune adsorption capacity.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401070"},"PeriodicalIF":2.3000,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemphyschem","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1002/cphc.202401070","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The metal catalysts are widely practiced in zinc-air batteries. However, the sluggish kinetics of oxygen-involved reduction and evolution reactions (ORR/OER) hinder energy efficiency improvement. In order to explore high-efficiency, durable, and cheap bifunctional oxygen catalysts, a series of bimetallic atomic catalysts (BACs) by anchoring M1M2N8 (M1, M2=Mn, Fe, Co, Ni, Cu and Zn) in graphene were constructed through density functional theory calculations. Among the studied catalyst, CoCoN8, CoCuN8, CoNiN8, CoN4, are the most pormising ORR/OER bifunctional catast with the overpotential of 0.22 V/0.29 V, 0.27 V/0.24 V, 0.31 V/0.32 V and 0.44 V/0.32 V. Moreover, CoCuN8, CoCoN8 and CoNiN8 located on the top of both ORR and OER volcano plot, suggesting outstanding ORR and OER bifunctional catalyst activity. In summary, the synergetic effect of two transition metal atoms can adjust local electron structure and the location of d-band-center, and then, tune adsorption capacity.
期刊介绍：
ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies.
ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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