Boosting the oxygen reduction reaction activity of dual-atom catalysts on N-doped graphene by regulating the N coordination environment

Li, Lei; Wu, Xiaoxia; Du, Qiuying; Bai, Narsu; Wen, Yuhua

doi:10.1039/d3cp04831d

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp04831d

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Boosting the oxygen reduction reaction activity of dual-atom catalysts on N-doped graphene by regulating the N coordination environment

Lei Li,

Xiaoxia Wu,

Qiuying Du

et al.

Abstract: FeNiN5(OH2) and CoNiN5(OH2) exhibit excellent ORR catalytic activity, superior to Pt catalyst.

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Cited by 3 publications

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Electrocatalyst for the oxygen reduction reaction (ORR): towards an active and stable electrocatalyst for low-temperature PEM fuel cell

Jithul,

Tamilarasi,

Pandey

2024

Ionics

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Electrocatalyst for the oxygen reduction reaction (ORR): towards an active and stable electrocatalyst for low-temperature PEM fuel cell

Jithul,

Tamilarasi,

Pandey

2024

Ionics

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Mo2B2O2-supported Cu and Ni heterogeneous dual atom catalysts for oxygen reduction reactions and oxygen evolution reactions

Wang,

Zhou,

Sun

2025

Computational Materials Science

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Boosting the Electrocatalytic Oxygen Reduction Activity of MnN4-Doped Graphene by Axial Halogen Ligand Modification

Wei,

Zhao,

et al. 2024

Molecules

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Exploring highly active electrocatalysts as platinum (Pt) substitutes for the oxygen reduction reaction (ORR) remains a significant challenge. In this work, single Mn embedded nitrogen-doped graphene (MnN4) with and without halogen ligands (F, Cl, Br, and I) modifying were systematically investigated by density functional theory (DFT) calculations. The calculated results indicated that these ligands can transform the dyz and dxz orbitals of Mn atom in MnN4 near the Fermi-level into dz2 orbital, and shift the d-band center away from the Fermi-level to reduce the adsorption capacity for reaction intermediates, thus enhancing the ORR catalytic activity of MnN4. Notably, Br and I modified MnN4 respectively with the lowest overpotentials of 0.41 and 0.39 V, possess superior ORR catalytic activity. This work is helpful for comprehensively understanding the ligand modification mechanism of single-atom catalysts and develops highly active ORR electrocatalysts.

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Boosting the oxygen reduction reaction activity of dual-atom catalysts on N-doped graphene by regulating the N coordination environment

Abstract: FeNiN5(OH2) and CoNiN5(OH2) exhibit excellent ORR catalytic activity, superior to Pt catalyst.

Cited by 3 publications

References 38 publications

Electrocatalyst for the oxygen reduction reaction (ORR): towards an active and stable electrocatalyst for low-temperature PEM fuel cell

Electrocatalyst for the oxygen reduction reaction (ORR): towards an active and stable electrocatalyst for low-temperature PEM fuel cell

Mo2B2O2-supported Cu and Ni heterogeneous dual atom catalysts for oxygen reduction reactions and oxygen evolution reactions

Boosting the Electrocatalytic Oxygen Reduction Activity of MnN4-Doped Graphene by Axial Halogen Ligand Modification

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