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Carbon-Bifunctionalized Mo2N Coupled Atomic Pb Sites for Efficient Nitrogen Reduction.

Qingqing Ye1,2, Jun Man1,2, Yixuan Huang1,2

  • 1State Key Laboratory of Chemical Resource Engineering, Beijing Key Laboratory of Electrochemical Process and Technology for Materials, Beijing University of Chemical Technology, Beijing, 100029, P. R. China.

Small (Weinheim an Der Bergstrasse, Germany)
|January 12, 2026
PubMed
Summary

A novel catalyst efficiently synthesizes ammonia via electrocatalytic nitrogen reduction. This carbon-bifunctionalized molybdenum carbonitride with atomic lead sites enhances nitrogen fixation and suppresses hydrogen evolution for sustainable ammonia production.

Keywords:
atomic Pb sitescarbon‐bifunctionalizationelectrocatalystmolybdenum carbonitridenitrogen reduction reaction

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Catalysis

Background:

  • Electrocatalytic nitrogen reduction reaction (ENRR) is a sustainable method for ammonia synthesis.
  • Kinetic limitations and competing hydrogen evolution reaction (HER) hinder ENRR efficiency.

Purpose of the Study:

  • To design and synthesize a novel catalyst for efficient ENRR.
  • To suppress HER and enhance N2 adsorption and activation.

Main Methods:

  • One-step carbonitridation strategy to create carbon-bifunctionalized Mo2N nanoparticles (NPs) embedded in a hierarchical porous carbon matrix with atomic Pb sites (PbNC).
  • Utilizing interstitial carbon doping to form molybdenum carbonitride (Mo2CN) phase and create nitrogen vacancies.
  • Employing density functional theory (DFT) calculations to understand the catalytic mechanism.

Main Results:

  • The optimized PbNC catalyst achieved an NH3 yield of 38.7 µg h-1 mg-1 at -0.1 V with 50 h stability.
  • Carbon-bifunctionalization enhanced N2 adsorption/activation and stabilized active sites via nanoconfinement.
  • Atomic Pb sites effectively suppressed HER due to weak H* affinity.

Conclusions:

  • The developed catalyst demonstrates high efficiency and stability for electrocatalytic ammonia synthesis.
  • Nitrogen vacancies and atomic Pb sites are crucial for enhancing ENRR performance and suppressing HER.
  • This study presents an integrated approach for advanced ENRR catalyst design.