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<p>The electrocatalytic reduction of nitrogen-containing molecules (N<sub>2</sub>, NO<sub>3</sub><sup>−</sup>, NO<sub>2</sub><sup>−</sup>) into ammonia or other valuable products offers a sustainable alternative to the energy-intensive Haber-Bosch process and a route for environmental remediation. However, the complexity of these multi-step reactions and the intense competition from the hydrogen evolution reaction demand catalysts with exceptional activity, selectivity, and stability. High-entropy alloys (HEAs) constitute a revolutionary materials platform, owing to their unique multi-principal-element composition and the synergy of four core effects. Their tunable electronic structures and synergistic multi-element interactions enable the optimal adsorption of key intermediates, breaking the scaling relationships that constrain conventional catalysts. This review systematically elaborates the fundamental characteristics of HEAs and summarizes key design strategies, including composition regulation, size and morphology control, structural engineering, and ordering modulation. The application progress and mechanistic insights of HEAs in nitrogen reduction, nitrate/nitrite reduction, and emerging carbon-nitrogen coupling reactions are thoroughly reviewed. Finally, future challenges and opportunities in theory-guided design, precise structural control, and scalable synthesis are outlined.</p>

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Design of high-entropy alloy catalysts for nitrogen-containing molecule electroreduction

  • 期刊论文

  • 发表日期：

    2026年3月23日

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  • Minghao Li,
  • Rujia Zou,
  • Pengpeng Qiu,
  • Wei Luo

摘要

The electrocatalytic reduction of nitrogen-containing molecules (N2, NO3−, NO2−) into ammonia or other valuable products offers a sustainable alternative to the energy-intensive Haber-Bosch process and a route for environmental remediation. However, the complexity of these multi-step reactions and the intense competition from the hydrogen evolution reaction demand catalysts with exceptional activity, selectivity, and stability. High-entropy alloys (HEAs) constitute a revolutionary materials platform, owing to their unique multi-principal-element composition and the synergy of four core effects. Their tunable electronic structures and synergistic multi-element interactions enable the optimal adsorption of key intermediates, breaking the scaling relationships that constrain conventional catalysts. This review systematically elaborates the fundamental characteristics of HEAs and summarizes key design strategies, including composition regulation, size and morphology control, structural engineering, and ordering modulation. The application progress and mechanistic insights of HEAs in nitrogen reduction, nitrate/nitrite reduction, and emerging carbon-nitrogen coupling reactions are thoroughly reviewed. Finally, future challenges and opportunities in theory-guided design, precise structural control, and scalable synthesis are outlined.