Theoretical insight into electrocatalytic nitrogen fixation on transition-metal decorated melon-based carbon nitride

Shuo Wang,Tingting Zhao,Yu Tian,Likai Yan,Zhongmin Su

Molecular Catalysis（2023）

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摘要

•TM-N4 in melon-based CN serves as the active sites of SACs for NRR.•Mo-CN stands out from 19 TM-CNs with a low overpotential of 0.26 V for NRR.•Mo-CN shows superior NRR efficiency and a Faradaic efficiency (FE) of 100%.•The high catalytic activity of Mo-CN is confirmed by the descriptor φ.

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关键词

N2 reduction reaction,Density functional theory,Single-atom catalyst,Carbon nitride materials

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