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<p>A FeCu dual single-atom catalyst with adjacent FeN<sub>4</sub> and CuN<sub>4</sub> sites was constructed in this work, where Cu atoms are cleverly employed as electronic and spin-regulating units to modulate the Fe active centers. Electrochemical measurements showed that the spin-modulated FeCu-based nitrogen-doped carbon (FeCu-NC) catalyst exhibited superior ORR activity, with a half-wave potential of 0.88 V and remarkable cycling stability in 0.1 M KOH compared with commercial Pt/C, as well as outstanding discharge performance in zinc-air batteries. Experimental results and theoretical calculations collectively confirmed that neighboring Cu atoms significantly enhanced the spin polarization of Fe sites. Spin-state modulation induces an upward shift of the Fe d-band center, increasing the density of reactive states near the Fermi level and strengthening Fe–O<sub>2</sub> interactions, which facilitates O<sub>2</sub> activation and accelerates ORR kinetics. This work demonstrates a neighboring-atom strategy for spin-state regulation in single-atom catalysts, offering new insights into spin-related oxygen activation and the design of efficient ORR catalysts.</p>

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Spin-state modulation of Fe single atoms by proximal Cu sites for enhanced oxygen reduction reaction

  • 期刊论文

  • 发表日期：

    2026年7月27日

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  • Feng Lin,
  • Chuanshun Feng,
  • Huan Ye,
  • Guoen Zhang,
  • Qicheng Zhang,
  • Wenchao Peng,
  • Xiaobin Fan,
  • Jijie Zhang,
  • Yang Li

摘要

A FeCu dual single-atom catalyst with adjacent FeN4 and CuN4 sites was constructed in this work, where Cu atoms are cleverly employed as electronic and spin-regulating units to modulate the Fe active centers. Electrochemical measurements showed that the spin-modulated FeCu-based nitrogen-doped carbon (FeCu-NC) catalyst exhibited superior ORR activity, with a half-wave potential of 0.88 V and remarkable cycling stability in 0.1 M KOH compared with commercial Pt/C, as well as outstanding discharge performance in zinc-air batteries. Experimental results and theoretical calculations collectively confirmed that neighboring Cu atoms significantly enhanced the spin polarization of Fe sites. Spin-state modulation induces an upward shift of the Fe d-band center, increasing the density of reactive states near the Fermi level and strengthening Fe–O2 interactions, which facilitates O2 activation and accelerates ORR kinetics. This work demonstrates a neighboring-atom strategy for spin-state regulation in single-atom catalysts, offering new insights into spin-related oxygen activation and the design of efficient ORR catalysts.