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D-Band Modulation by Elements Synergistic Design for High-Performance Zinc Air Batteries.

Rui Jing1, Nannan Wang2, Zhenbo Cao1,3

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Small (Weinheim an Der Bergstrasse, Germany)
|January 25, 2026
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Summary
This summary is machine-generated.

High-entropy nitrides (HENs) show great potential for water oxidation and hydrogen production. Elemental synergy in HENs optimizes electronic structure, enhancing electrocatalytic performance for energy applications.

Keywords:
Zn‐air batteryelectrocatalysthigh‐entropy nitridesoxygen evolution reactionoxygen reduction reaction

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Catalysis

Background:

  • High-entropy nitrides (HENs) possess unique properties beneficial for electrocatalysis.
  • Optimizing HENs for water oxidation and hydrogen production requires precise control over electronic structure and d-band center via elemental synergy.

Purpose of the Study:

  • To synthesize ultrafine high-entropy nitride nanoparticles anchored on N-doped graphitic carbon.
  • To investigate the impact of elemental synergy on the electrocatalytic performance of HENs.
  • To elucidate the mechanism behind enhanced electrocatalysis in HENs.

Main Methods:

  • Salt-template assisted synthesis of ultrafine HEN nanoparticles (∼10 nm).
  • Electrochemical characterization for oxygen reduction and evolution reactions.
  • Zinc-air battery performance testing.
  • Density functional theory (DFT) calculations and partial density of states (PDOS) analysis.

Main Results:

  • The optimized HEN catalyst achieved an onset potential of 0.978 V for oxygen reduction and an overpotential of 291.8 mV at 100 mA cm⁻² for oxygen evolution.
  • The fabricated zinc-air battery exhibited a high open-circuit voltage of 1.529 V and stability over 450 cycles.
  • DFT calculations confirmed that elemental synergy optimizes the electronic structure and d-band center, facilitating intermediate adsorption/desorption and reducing reaction barriers.

Conclusions:

  • Elemental synergy in HENs is critical for tuning electronic properties and enhancing electrocatalytic activity.
  • Tungsten (W) plays a key role in modulating the electronic environment and d-band center of the metal active sites.
  • This study provides a mechanistic understanding and design principles for advanced high-entropy materials in electrocatalysis.