Design rules for anion-doped catalysts revealed by p-p-s orbital coupling in Li-S chemistry

Wei Wang, Xinying Wang, Huanhuan Yang, Zhipeng Yu, Weicai Zhang, Haoliang Huang, Zaowen Zhao, Xuerong Zheng, Lifeng Liu, Yida Deng () and Yunyong Li ()
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Wei Wang: Hainan University, State Key Laboratory of Tropic Ocean Engineering Materials and Materials Evaluation, School of Materials Science and Engineering
Xinying Wang: Guangzhou Higher Education Mega Center, School of Materials and Energy, Guangdong University of Technology, No. 100 Waihuan Xi Road
Huanhuan Yang: Songshan Lake Materials Laboratory
Zhipeng Yu: Songshan Lake Materials Laboratory
Weicai Zhang: Songshan Lake Materials Laboratory
Haoliang Huang: Songshan Lake Materials Laboratory
Zaowen Zhao: Hainan University, State Key Laboratory of Tropic Ocean Engineering Materials and Materials Evaluation, School of Materials Science and Engineering
Xuerong Zheng: Hainan University, State Key Laboratory of Tropic Ocean Engineering Materials and Materials Evaluation, School of Materials Science and Engineering
Lifeng Liu: Songshan Lake Materials Laboratory
Yida Deng: Hainan University, State Key Laboratory of Tropic Ocean Engineering Materials and Materials Evaluation, School of Materials Science and Engineering
Yunyong Li: Hainan University, State Key Laboratory of Tropic Ocean Engineering Materials and Materials Evaluation, School of Materials Science and Engineering

Nature Communications, 2025, vol. 16, issue 1, 1-17

Abstract: Abstract A rational design principle for selecting optimal anion dopants in transition-metal compounds to enhance sulfur redox activity is lacking in Li-S batteries. Herein, we propose an accurate p-p-s orbital electronic coupling descriptor (involving the p-orbitals of anion dopants and anions in transition-metal compounds and the s-orbitals of Li in lithium polysulfides) as a criterion for choosing anion dopants to guide the development of efficient anion-doped Li-S catalysts through machine-learning, theoretical, and experimental validation. We reveal the relationship between the electronic properties of various anion-doped WSe2 and the thermodynamics and kinetics of sulfur redox. Our findings show that moderate p-p-s orbital electronic coupling optimizes polysulfide adsorption, facilitating Li2S nucleation and decomposition, thereby minimizing Gibbs free energy and maximizing catalytic efficiency for sulfur redox. A volcano relationship between the p-p-s coupling strength and catalytic activity is established. The optimal B-WSe2/MXene catalyst achieves a ~ 3 Ah pouch cell with 430 Wh kg−1 specific energy and good cycle life (81.3% capacity retention over 71 cycles). These findings provide a guideline for designing efficient anion-doped Li-S catalysts with moderate p-p-s coupling to enable rapid sulfur catalytic conversion in Li-S batteries.

Date: 2025
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DOI: 10.1038/s41467-025-65908-4

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