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PreprintCC BY-NC-NDChemRxiv

High-Entropy Catalysts for Lithium-Sulfur and Room-Temperature Sodium-Sulfur Batteries: Electronic Descriptors, Performance, and Design Challenges

  • Nusrat Jahan Hridita1,2
  • Md. Safin Mahmood Shomyo3,4
4 affiliations
  1. 1Department of Materials and Metallurgical Engineering
  2. 2Bangladesh University of Engineering and Technology
  3. 3Department of Electrical and Electronic Engineering
  4. 4Islamic University of Technology Gazipur
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Abstract

Lithium-sulfur (Li-S) and room-temperature sodium-sulfur (RT Na-S) batteries offer high theoretical energy density at low materials cost, but the insulating nature of sulfur, the shuttling of soluble polysulfides, and sluggish multistep redox kinetics limit their practical use. Catalysts that anchor polysulfides and accelerate their conversion are a widely investigated remedy, and the field is moving from single-metal catalysts toward high-entropy catalysts (HECs) built from five or more principal elements. This review is organized around the electronic descriptors, principally the d-band center and its refinements, that are used to connect multi-element composition to polysulfide adsorption and to reaction barriers. We define configurational entropy quantitatively, separate genuine HECs from lower-order multimetal catalysts, survey the alloy, oxide, sulfide, and single-atom families with attention to mechanism and limitations, and treat the still under-demonstrated RT Na-S case explicitly. We then examine the first-principles workflow required for chemically disordered surfaces and the emerging, mostly non-sulfur, use of machine learning (ML). Our central conclusion is that the d-band center is a useful but non-universal descriptor whose predictive value depends on local coordination, oxidation state, surface reconstruction, solvation, and polysulfide coverage, and that direct evidence for entropy-derived synergy, and for high-entropy catalysis in RT Na-S specifically, remains incomplete.

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Cite

BibTeXRIS
BibTeX
@misc{hridita2026highentropy,
  title = {{High-Entropy Catalysts for Lithium-Sulfur and Room-Temperature Sodium-Sulfur Batteries: Electronic Descriptors, Performance, and Design Challenges}},
  author = {Nusrat Jahan Hridita and Md. Safin Mahmood Shomyo},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008811/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008811/v1},
  note = {CC BY-NC-ND},
}
RIS
TY  - UNPB
TI  - High-Entropy Catalysts for Lithium-Sulfur and Room-Temperature Sodium-Sulfur Batteries: Electronic Descriptors, Performance, and Design Challenges
AU  - Nusrat Jahan Hridita
AU  - Md. Safin Mahmood Shomyo
PY  - 2026
DA  - 2026/09/14
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008811/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008811/v1
AB  - Lithium-sulfur (Li-S) and room-temperature sodium-sulfur (RT Na-S) batteries offer high theoretical energy density at low materials cost, but the insulating nature of sulfur, the shuttling of soluble polysulfides, and sluggish multistep redox kinetics limit their practical use. Catalysts that anchor polysulfides and accelerate their conversion are a widely investigated remedy, and the field is moving from single-metal catalysts toward high-entropy catalysts (HECs) built from five or more principal elements. This review is organized around the electronic descriptors, principally the d-band center and its refinements, that are used to connect multi-element composition to polysulfide adsorption and to reaction barriers. We define configurational entropy quantitatively, separate genuine HECs from lower-order multimetal catalysts, survey the alloy, oxide, sulfide, and single-atom families with attention to mechanism and limitations, and treat the still under-demonstrated RT Na-S case explicitly. We then examine the first-principles workflow required for chemically disordered surfaces and the emerging, mostly non-sulfur, use of machine learning (ML). Our central conclusion is that the d-band center is a useful but non-universal descriptor whose predictive value depends on local coordination, oxidation state, surface reconstruction, solvation, and polysulfide coverage, and that direct evidence for entropy-derived synergy, and for high-entropy catalysis in RT Na-S specifically, remains incomplete.
ER  -