Various Atomic Configurations of Iron Dual‐Atom Catalysts on N‐Doped Carbon Supports for HER

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The atomic configurations of Fe dual-atom catalysts on N-doped carbon supports dictate their hydrogen evolution reaction activity, with Fe2N7 and Fe2N8 emerging as highly promising catalysts due to their atomic cooperation. Novelty: ClaimNovelty.INCREMENTAL. Consensus alignment: ConsensusAlignment.NEUTRAL.

Hongxian Liu; Chencheng Zhao; Hongke Wu; Yun‐Qing Jia; Zhenxing Fang; Gang Cheng; Zhigang Geng; Chidi Daniel; Bin Lin

doi:10.1002/slct.74354

August 30, 2026ChemistrySelect

Various Atomic Configurations of Iron Dual‐Atom Catalysts on N‐Doped Carbon Supports for HER

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Key Points

To determine how varied atomic configurations of iron dual-atom catalysts on nitrogen-doped carbon influence hydrogen evolution reaction activity and to identify predictive electronic descriptors.
Modeled various iron dual-atom catalyst configurations (Fe2N4–8) coordinated on nitrogen-doped carbon frameworks.
Calculated hydrogen adsorption free energy (ΔGH) and evaluated correlations with H Bader charge, per-Fe Bader charge, and per-Fe magnetic moment.
Hydrogen adsorption free energy correlated strongly with the H Bader charge (R² = 0.97), per-Fe Bader charge (R² = 0.84), and per-Fe magnetic moment (R² = 0.69).
Higher Bader charge per iron atom, reflecting a higher Fe valence state, caused reduced electron transfer to the adsorbed hydrogen atom and lowered magnetic moments.
Fe2N7 and Fe2N8 configurations demonstrated the most promising hydrogen evolution activity by merging multisite catalytic flexibility with dual-atom cooperation.

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Implication

Computational analysis reveals electronic descriptors for hydrogen evolution in iron dual-atom catalysts, indicating high catalytic performance in specific coordination geometries.

Abstract

The atomic configurations of Fe DACs on N‐doped carbon supports (Fe 2 N 4–8 ) play a critical role in dictating their hydrogen evolution reaction (HER) activity. The Bader charge of H * atom, Bader charge per Fe atom, and magnetic moment per Fe atom serve as good descriptors for the variation in the hydrogen adsorption free energy (Δ G H* ) of Fe 2 N 4–8 , yielding R 2 values of 0.97, 0.84, and 0.69, respectively. A high Bader charge per Fe atom, which indicates a high valence state of the Fe atom, would cause less electron transfer to the H * atom and a low magnetic moment. The Fe 2 N 7 and Fe 2 N 8 DACs are promising HER catalysts, combining the flexibility of multisite catalysis with single‐atom economy via atomic cooperation.

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Liu et al. (2026) studied this question.

synapsesocial.com/papers/6a954270f20e493292a74b69 https://doi.org/10.1002/slct.74354

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Various Atomic Configurations of Iron Dual‐Atom Catalysts on N‐Doped Carbon Supports for HER

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Cite This Study

Various Atomic Configurations of Iron Dual‐Atom Catalysts on N‐Doped Carbon Supports for HER

Key Points

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Implication

Abstract

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