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<p>Dual-atom catalysts (DACs) offer significant potential for electrochemical catalysis. However, the rational design of DACs is challenging due to the random distribution of different atoms on the support during synthesis. Herein, a bimetal-pre-bound strategy was developed to construct a binary heteroatomcobridged Fe–Ni dual-atom (Fe<sub>1</sub>Ni<sub>1</sub>–N/P–C) as an electrocatalyst for bifunctional oxygen-related reactions. The unique structure and coordination environment enabled Fe<sub>1</sub>Ni<sub>1</sub>–N/P–C to deliver efficient activity in both oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). When assembled into a Zn-air battery as the air cathode, Fe<sub>1</sub>Ni<sub>1</sub>–N/P–C exhibited superior performance over the benchmark Pt/C + RuO<sub>2</sub> catalysts. Density functional theory (DFT) calculations revealed that the enhanced catalytic behavior of Fe<sub>1</sub>Ni<sub>1</sub>–N/P–C stemmed from the adjacent metal centers that cooperatively adsorb oxygenated intermediates, thereby enabling an energetically favorable reaction mechanism, while the N/P-cobridged structure further optimized the catalytic performance. This work provides a viable pathway for constructing DACs with bridging structures for sustainable energy conversion and storage technologies.</p>

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Binary heteroatom-cobridged Fe–Ni dual-atom catalyst for bifunctional oxygen catalysis

  • 期刊论文

  • 发表日期：

    2026年3月5日

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  • Xiao-Li Wang,
  • Bingxian Chu,
  • Yuxuan Cui,
  • Xianbin Wei,
  • Hao Pan,
  • Bing Shao,
  • Wenjuan Wang,
  • Meng Danny Gu,
  • Lei Li,
  • Qiang Xu

摘要

Dual-atom catalysts (DACs) offer significant potential for electrochemical catalysis. However, the rational design of DACs is challenging due to the random distribution of different atoms on the support during synthesis. Herein, a bimetal-pre-bound strategy was developed to construct a binary heteroatomcobridged Fe–Ni dual-atom (Fe1Ni1–N/P–C) as an electrocatalyst for bifunctional oxygen-related reactions. The unique structure and coordination environment enabled Fe1Ni1–N/P–C to deliver efficient activity in both oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). When assembled into a Zn-air battery as the air cathode, Fe1Ni1–N/P–C exhibited superior performance over the benchmark Pt/C + RuO2 catalysts. Density functional theory (DFT) calculations revealed that the enhanced catalytic behavior of Fe1Ni1–N/P–C stemmed from the adjacent metal centers that cooperatively adsorb oxygenated intermediates, thereby enabling an energetically favorable reaction mechanism, while the N/P-cobridged structure further optimized the catalytic performance. This work provides a viable pathway for constructing DACs with bridging structures for sustainable energy conversion and storage technologies.