Axial O-ligand induced high ORR activity over Mo and N codoped graphene: A computational mechanism study

Xilin Zhang,Shihao Feng,Runchuan Shi,Zhongjun Ma,Zongxian Yang

Surface Science（2023）

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摘要

•The multiple functions of axial oxygen ligand in improving ORR activity were exploited.•The axial oxygen ligand may participate in the catalysis.•The homolateral adsorbate evolution mechanism is preferential for oxygen reduction.•The dynamically wobbly oxygen will modulate the orbital orientation of metal atom.

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关键词

Axial oxygen ligand,Dynamic swinging,Mo single atom,Oxygen reduction,DFT

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