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t2 occupancy as a descriptor for polysulfide conversion on spinel oxides.

Wen Xie1, Zihan Shen2, Shibo Xi3

  • 1Energy Research Institute@NTU (ERI@N), Interdisciplinary Graduate Programme, Nanyang Technological University, 50 Nanyang Avenue, Singapore, 639798, Republic of Singapore.

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|October 6, 2025
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Summary

We identified t2 orbital occupancy as a key descriptor for polysulfide conversion in lithium-sulfur batteries. Optimized occupancy in spinel oxides like Mn0.5Co0.5Cr2O4 enhances catalytic activity.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Catalysis

Background:

  • Transition metal oxides are crucial catalysts for polysulfide conversion in lithium-sulfur batteries.
  • A predictive descriptor for their structure-activity relationship is needed.

Purpose of the Study:

  • Investigate t2 orbital occupancy as a descriptor for spinel oxide polysulfide conversion activity.
  • Establish a structure-activity relationship for enhanced lithium-sulfur battery performance.

Main Methods:

  • Electrochemical characterization of spinel oxides.
  • Theoretical calculations to understand catalytic mechanisms.
  • Design and synthesis of Mn0.5Co0.5Cr2O4 with optimized t2 occupancy.

Main Results:

  • A volcano relationship was observed between t2 occupancy and polysulfide conversion activity.
  • t2 occupancy influences S-S bond cleavage and Li-S bond formation.
  • Mn0.5Co0.5Cr2O4 exhibited promising catalytic activity.

Conclusions:

  • t2 orbital occupancy is an effective descriptor for spinel oxide polysulfide conversion.
  • The findings guide the design of advanced catalysts for lithium-sulfur batteries.
  • This descriptor may apply to other catalytic systems beyond spinel structures.