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Fe‐NC Induced Electron Delocalization of Co 3d‐Orbital Constructing an Electron Bridge for Accelerated Transformation of Polysulfides.

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Title: Fe‐NC Induced Electron Delocalization of Co 3d‐Orbital Constructing an Electron Bridge for Accelerated Transformation of Polysulfides.
Authors: Sun, Linghao1 (AUTHOR), Huang, Yue1 (AUTHOR), Peng, Zhihong1 (AUTHOR), Liu, Junxiang1 (AUTHOR), Zhou, Junli1,2 (AUTHOR) zhoujlees@gdut.edu.cn, Li, Jun1 (AUTHOR), Yu, Lin1,2 (AUTHOR), Zhang, Qianyu3 (AUTHOR) zhangqianyu@scu.edu.cn
Source: Advanced Energy Materials. May2026, Vol. 16 Issue 20, p1-12. 12p.
Subject Terms: *Electron delocalization, *Polysulfides, *Catalysis, *Energy storage equipment, *Catalyst synthesis, *Lithium sulfur batteries
Abstract: The liquid‐solid conversion of lithium polysulfides (LiPSs) to Li2S2/Li2S (Li2Sx⇄Li2S) impedes the sulfur reduction reaction (SRR) in lithium–sulfur (Li–S) batteries due to the slow kinetics and a high energy barrier. Herein, a heterostructure catalyst composed of Fe‐NC modified ZnCo2O4 (Fe‐NC@ZnCo2O4) is designed to accelerate LiPSs conversion (especially, Li2S4⇄Li2S) via modulating the electron environment of the central atomic 3d‐orbital. Based on experimental results and DFT calculations, the introduction of Fe‐NC induces electron delocalization in the Co 3d orbital and eliminates the original bandgap of ZnCo2O4 (1.98 eV). These delocalized electrons serve as electronic active centers, strengthening coupling between the metal 3d orbital and Sn2− species in LiPSs and resulting in faster LiPSs redox kinetics. As a result, the S/Fe‐NC@ZnCo2O4 cathode delivers a high capacity of 1449.7 mAh g−1 at 0.1C and outstanding cycling stability with a decay rate of 0.057% per cycle over 600 cycles at 1.0C. Even under a high sulfur loading of 8.97 mg cm−2, a remarkable capacity of 917.5 mAh g−1 is achieved. This work provides deep insights into orbital modulation for designing high‐performance Li–S catalysts. [ABSTRACT FROM AUTHOR]
Database: Energy & Power Source
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Header DbId: enr
DbLabel: Energy & Power Source
An: 194136192
AccessLevel: 6
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  Label: Title
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  Data: Fe‐NC Induced Electron Delocalization of Co 3d‐Orbital Constructing an Electron Bridge for Accelerated Transformation of Polysulfides.
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  Data: <searchLink fieldCode="AR" term="%22Sun%2C+Linghao%22">Sun, Linghao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Huang%2C+Yue%22">Huang, Yue</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Peng%2C+Zhihong%22">Peng, Zhihong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Junxiang%22">Liu, Junxiang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhou%2C+Junli%22">Zhou, Junli</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> zhoujlees@gdut.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Li%2C+Jun%22">Li, Jun</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yu%2C+Lin%22">Yu, Lin</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Qianyu%22">Zhang, Qianyu</searchLink><relatesTo>3</relatesTo> (AUTHOR)<i> zhangqianyu@scu.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Advanced+Energy+Materials%22">Advanced Energy Materials</searchLink>. May2026, Vol. 16 Issue 20, p1-12. 12p.
– Name: Subject
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  Data: *<searchLink fieldCode="DE" term="%22Electron+delocalization%22">Electron delocalization</searchLink><br />*<searchLink fieldCode="DE" term="%22Polysulfides%22">Polysulfides</searchLink><br />*<searchLink fieldCode="DE" term="%22Catalysis%22">Catalysis</searchLink><br />*<searchLink fieldCode="DE" term="%22Energy+storage+equipment%22">Energy storage equipment</searchLink><br />*<searchLink fieldCode="DE" term="%22Catalyst+synthesis%22">Catalyst synthesis</searchLink><br />*<searchLink fieldCode="DE" term="%22Lithium+sulfur+batteries%22">Lithium sulfur batteries</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The liquid‐solid conversion of lithium polysulfides (LiPSs) to Li2S2/Li2S (Li2Sx⇄Li2S) impedes the sulfur reduction reaction (SRR) in lithium–sulfur (Li–S) batteries due to the slow kinetics and a high energy barrier. Herein, a heterostructure catalyst composed of Fe‐NC modified ZnCo2O4 (Fe‐NC@ZnCo2O4) is designed to accelerate LiPSs conversion (especially, Li2S4⇄Li2S) via modulating the electron environment of the central atomic 3d‐orbital. Based on experimental results and DFT calculations, the introduction of Fe‐NC induces electron delocalization in the Co 3d orbital and eliminates the original bandgap of ZnCo2O4 (1.98 eV). These delocalized electrons serve as electronic active centers, strengthening coupling between the metal 3d orbital and Sn2− species in LiPSs and resulting in faster LiPSs redox kinetics. As a result, the S/Fe‐NC@ZnCo2O4 cathode delivers a high capacity of 1449.7 mAh g−1 at 0.1C and outstanding cycling stability with a decay rate of 0.057% per cycle over 600 cycles at 1.0C. Even under a high sulfur loading of 8.97 mg cm−2, a remarkable capacity of 917.5 mAh g−1 is achieved. This work provides deep insights into orbital modulation for designing high‐performance Li–S catalysts. [ABSTRACT FROM AUTHOR]
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1002/aenm.70862
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 12
        StartPage: 1
    Subjects:
      – SubjectFull: Electron delocalization
        Type: general
      – SubjectFull: Polysulfides
        Type: general
      – SubjectFull: Catalysis
        Type: general
      – SubjectFull: Energy storage equipment
        Type: general
      – SubjectFull: Catalyst synthesis
        Type: general
      – SubjectFull: Lithium sulfur batteries
        Type: general
    Titles:
      – TitleFull: Fe‐NC Induced Electron Delocalization of Co 3d‐Orbital Constructing an Electron Bridge for Accelerated Transformation of Polysulfides.
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            NameFull: Sun, Linghao
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            NameFull: Huang, Yue
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            NameFull: Liu, Junxiang
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            NameFull: Zhou, Junli
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            NameFull: Li, Jun
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            NameFull: Zhang, Qianyu
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            – D: 22
              M: 05
              Text: May2026
              Type: published
              Y: 2026
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            – TitleFull: Advanced Energy Materials
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