Iron cluster encapsulated N-doped single-walled carbon nanotubes as ORR electrocatalysts: a first-principles study

Yuqing Fu; Chengi Hung; Bryan M. Wong; Juchen Guo

doi:10.1039/d5cc04557f

November 14, 2025Chemical Communications

Iron cluster encapsulated N-doped single-walled carbon nanotubes as ORR electrocatalysts: a first-principles study

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Key Points

To explore how encapsulated iron clusters impact the electrocatalytic activity of N-doped carbon nanotubes during the oxygen reduction reaction.
Employing first-principles calculations to analyze the electrocatalytic properties.
Investigating the structural and electronic properties of iron cluster-encapsulated nanotubes.
Demonstrated enhanced electrocatalytic performance of the N-doped carbon nanotubes with encapsulated iron clusters.
Identified key structural features promoting oxygen reduction reaction activity.

Implication

First-principles study investigates the electrocatalytic activity of iron clusters in carbon nanotubes, suggesting potential enhancements.

Abstract

The effect of encapsulated Fe 7 clusters in single-walled carbon nanotubes on their oxygen reduction reaction electrocatalytic activity is investigated using first-principles calculations.

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Cite This Study

Fu et al. (2025) studied this question.

synapsesocial.com/papers/6a22968d1ee3c9daa9cd3e24 https://doi.org/10.1039/d5cc04557f

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Iron cluster encapsulated N-doped single-walled carbon nanotubes as ORR electrocatalysts: a first-principles study

Key Points

Implication

Abstract

Discussion

Cite This Study

Iron cluster encapsulated N-doped single-walled carbon nanotubes as ORR electrocatalysts: a first-principles study

Key Points

Implication

Abstract

Discussion

Cite This Study

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