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The imbalance between electrophilic and nucleophilic components within Mott-Schottky (M-S) electrocatalysts hinders oxygen reduction/evolution reactions (ORR/OER). We developed an innovative Co/Co3O4-NCF M-S catalyst guided by density functional theory (DFT). By precisely screening nucleophilic and electrophilic components, Co/Co3O4-NCF displays efficient catalysis activity of ORR (E 1/2 = 0.85 V) and OER (eta 10 = 320 mV). Experiments and DFT analyses revealed that strong interfacial interactions in Co/Co3O4-NCF cause harmonized integration of nucleophilic Co and electrophilic Co3O4 dual sites, which optimizes antibonding state occupancy of Co sites. Nucleophilic Co sites facilitate *OH intermediate desorption during ORR, while electrophilic Co3O4 sites accelerate *OOH intermediate dissociation in OER, achieving exceptional ORR/OER activity. Furthermore, Co/Co3O4-NCF demonstrates satisfactory cell performances as cathodes for flexible Zn-air batteries (FZABs) even under extreme conditions (-18 to 60 degrees C), promoting the application of FZABs. This work provides new insight into designing efficient M-S catalysts by integrating balanced electrophilic and nucleophilic sites.
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CHEMICAL ENGINEERING SCIENCE
ISSN: 0009-2509
Year: 2025
Volume: 306
4 . 1 0 0
JCR@2023
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 2
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