DataVXAdvanced Functional MaterialsPaper
journal article·2025-10

Electron Filling Control Mechanism Triggered by the Penetration Effect in Fe 3 N/Fe Accelerates Sulfur Redox Kinetics

Tong Li, Kaixiang Shi, Xu Li, Wenzhi Huang, Jincheng Li, Junhao Li, Kaixin Wang, Yujun Deng, Haonian Chen, Yonggang Min, Jongmin Li, Quanbing Liu

Advanced Functional Materials· Volume 35· Issue 43
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Source abstract

Abstract

Abstract This study designs a Fe 3 N/Fe‐NC catalyst with a dual internal‐external structure to address polysulfide conversion in Li‐S batteries. Derived from ZIF precursors, the catalyst features a hollow cavity and star‐like tip structure, where the high‐curvature exterior enhances electron transfer at Fe 3 N/Fe heterointerfaces and stabilizes Fe‐Nx sites for sulfur adsorption. Multivalent Fe increases effective nuclear charge via the penetration effect, promoting 3d orbital electron tunneling into inner layers. This reduces energy levels, populates non‐bonding orbitals with single electrons, and enables efficient d‐p hybridization with minimized antibonding states, strengthening polysulfide interactions. DFT calculations reveal Fe 3 N/Fe's d band center (ɛ d ) proximity to the Fermi level and reduced work function, facilitating charge transfer. The optimized Fe 3 N/Fe‐NC@PP‐based battery exhibits a low capacity decay rate of 0.0603% after 600 cycles at 2C and maintains high capacity under 6.668 mg cm⁻² sulfur loading. The pouch cell delivers an initial capacity of 1511.57 mAh g⁻¹ at 0.1 C with 50 cycle stability.
Source: crossref · Quality: baseline

Research context

Energy storageCatalysis & surfaces

OpenAlex topics: Advancements in Battery Materials · Advanced Battery Technologies Research · Advanced battery technologies research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Guangzhou Key Laboratory of Clean Transportation Energy Chemistry Guangdong Provincial Key Laboratory of Plant Resources Biorefinery School of Chemical Engineering and Light Industry Guangdong University of Technology Guangzhou 510006 China

Guangdong Provincial Laboratory of Chemistry and Fine Chemical Engineering Jieyang Center (Rongjiang Laboratory) Jieyang 515200 China

Key Laboratory of Electrochemical Energy Storage and Energy Conversion of Hainan Province School of Chemistry and Chemical Engineering Hainan Normal University Haikou 571158 China

School of Materials and Energy Guangdong University of Technology Guangzhou 510006 China

Residues and Resource Reclamation Centre (R3C) Nanyang Environment and Water Research Institute Nanyang Technological University Singapore 637141 Singapore

Funding

National Natural Science Foundation of China · Basic and Applied Basic Research Foundation of Guangdong Province

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