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Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts

In this work, we investigate the effect of peripheral B doping on the electrocatalytic nitrogen reduction reaction (NRR) performance of N-doped graphene-supported single-metal atoms using density functional theory (DFT) calculations. Our results showed that the peripheral coordination of B atoms cou...

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Main Authors: Ruijie Ma, Xintong Weng, Linghui Lin, Jia Zhao, Fenfei Wei, Sen Lin
Format: Artigo
Language:Inglês
Published: MDPI AG 2023-06-01
Series:Molecules
Subjects:
N-doped graphene
electrocatalytic nitrogen reduction
single-atom catalysts
coordination environment
density functional theory
Online Access:https://www.mdpi.com/1420-3049/28/12/4597
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