Graphdiyne Supported Single-cluster Catalysts Catalyzed Electrochemical Nitrogen Reduction Reaction: A First-Principles Investigation

Lin Zhou,Xing Chen,Mingqi He,Xiangyu Zhu,Yanan Zhou,Zhang-Hui Lu,Qiquan Luo

FlatChem（2023）

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摘要

•Inspired by biological nitrogen fixation enzymes, GDY based single-cluster catalysts were designed.•Cr3/GDY, W3/GDY, and Cr2Mo1/GDY exhibit high stability, selectivity, and activity toward ammonia production.•The growth energy of the supported atomic metal center was evaluated, ensuring that synthesis is possible theoretically.

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关键词

Electrochemical nitrogen reduction reaction,Density functional theory,Single-cluster catalysts,Graphdiyne support,Catalysts rational design

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