Engineering p–d Coupling at Fe–Bi and Zn–Bi Sites for Efficient Li–S Conversion

Electrocatalytic sulfur hosts are crucial for high-performance, lightweight lithium-sulfur (Li-S) batteries, demanding atomically dispersed metals with precisely tuned electronic structures. Here, we present 3d-6p dual-atom catalysts (DACs) composed of earth-abundant Fe-Bi or Zn-Bi pairs anchored on nitrogen-doped carbon. Aberration-corrected scanning transmission electron microscopy and X-ray absorption spectroscopy confirm atomically dispersed bimetallic centers stabilized through TM-N coordination. In Li-S cells, DACs, particularly Fe-Bi, markedly accelerate polysulfide conversion, achieving near-ideal discharge plateau ratios, superior rate capability with >50% capacity retention at 3C, and about 80% retention after 1000 cycles at 1C. Density functional theory indicates that Bi induces strong ligand-field and p-d coupling effects, shifting Fe 3d states toward the Fermi level and polarizing Zn through charge redistribution. This Bi-driven cooperative activation transcends d-electron limitations, offering a general and scalable route to high-rate, durable Li-S electrocatalysts.

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Publication Details

Journal
Nano Letters
Published
2025-11-05
DOI
https://doi.org/10.1021/acs.nanolett.5c04356
Citations
2
Primary Topic
Advanced Battery Materials and Technologies
Type
article
Field-Weighted Citation Impact
1.46
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article

Engineering p–d Coupling at Fe–Bi and Zn–Bi Sites for Efficient Li–S Conversion

Oleg Usoltsev, Chaoyue Zhang, Jordi Arbiol, Alex W. Robertson et al.
2 citations
Nano Letters
Advanced Battery Materials and Technologies
1.46
article

Engineering p–d Coupling at Fe–Bi and Zn–Bi Sites for Efficient Li–S Conversion

Oleg Usoltsev, Chaoyue Zhang, Jordi Arbiol, Alex W. Robertson, Zhifu Liang, Andreu Cabot, Chaoqi Zhang, Ivan Pinto‐Huguet, Jing Yu, Xuhong Zhou
article en
2 citations

Abstract

Electrocatalytic sulfur hosts are crucial for high-performance, lightweight lithium-sulfur (Li-S) batteries, demanding atomically dispersed metals with precisely tuned electronic structures. Here, we present 3d-6p dual-atom catalysts (DACs) composed of earth-abundant Fe-Bi or Zn-Bi pairs anchored on nitrogen-doped carbon. Aberration-corrected scanning transmission electron microscopy and X-ray absorption spectroscopy confirm atomically dispersed bimetallic centers stabilized through TM-N coordination. In Li-S cells, DACs, particularly Fe-Bi, markedly accelerate polysulfide conversion, achieving near-ideal discharge plateau ratios, superior rate capability with >50% capacity retention at 3C, and about 80% retention after 1000 cycles at 1C. Density functional theory indicates that Bi induces strong ligand-field and p-d coupling effects, shifting Fe 3d states toward the Fermi level and polarizing Zn through charge redistribution. This Bi-driven cooperative activation transcends d-electron limitations, offering a general and scalable route to high-rate, durable Li-S electrocatalysts.

Nano LettersVol. 25(46)
Institució Catalana de Recerca i Estudis Avançats (ES), Consejo Superior de Investigaciones Científicas (ES), University of California, Los Angeles (US), ALBA Synchrotron (Spain) (ES), University of California System (US), University of Warwick (GB), Institut Català de Nanociència i Nanotecnologia (ES), Institut de Recerca en Energia de Catalunya (ES), Fuzhou University (CN), College of Marin (US), South China University of Technology (CN), Shanghai Maritime University (CN)
Openalex Percentile: Top 15%
Advanced Battery Materials and Technologies
1.46
DOIOpen Access PDFOpenAlex
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