ArticleChemical science2026
Electronic structure engineering of Zn-based catalysts
Cheng He, Lingfeng Zhu, Jia Fu, Xiangzeng Meng, Hongfu Liu, Youliang Wang, Zhenfang Zhang, Xiaoning Li, Hui Li, Tianyi Ma and 5 more
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In one paragraphArticle in Chemical science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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15 authors.
Cheng HeSchool of Chemistry and Chemical Engineering, Key Laboratory Foundation of Jiangxi Province for Environment and Energy Catalysis, Nanchang University Nanchang 330031 China zhangze@ncu.edu.cn.
Lingfeng ZhuCentre for Atomaterials and Nanomanufacturing (CAN), School of Science, RMIT University Melbourne VIC 3000 Australia lingfeng.zhu@rmit.edu.au tianyi.ma@rmit.edu.au.ORCID https://orcid.org/0009-0009-9093-1119 Jia FuSchool of Chemistry and Chemical Engineering, Key Laboratory Foundation of Jiangxi Province for Environment and Energy Catalysis, Nanchang University Nanchang 330031 China zhangze@ncu.edu.cn.
Xiangzeng MengSchool of Chemistry and Chemical Engineering, Key Laboratory Foundation of Jiangxi Province for Environment and Energy Catalysis, Nanchang University Nanchang 330031 China zhangze@ncu.edu.cn.
Hongfu LiuSchool of Chemistry and Chemical Engineering, Key Laboratory Foundation of Jiangxi Province for Environment and Energy Catalysis, Nanchang University Nanchang 330031 China zhangze@ncu.edu.cn.
Youliang WangSchool of Chemistry and Chemical Engineering, Key Laboratory Foundation of Jiangxi Province for Environment and Energy Catalysis, Nanchang University Nanchang 330031 China zhangze@ncu.edu.cn.
Zhenfang ZhangCentre for Atomaterials and Nanomanufacturing (CAN), School of Science, RMIT University Melbourne VIC 3000 Australia lingfeng.zhu@rmit.edu.au tianyi.ma@rmit.edu.au.
Xiaoning LiCentre for Atomaterials and Nanomanufacturing (CAN), School of Science, RMIT University Melbourne VIC 3000 Australia lingfeng.zhu@rmit.edu.au tianyi.ma@rmit.edu.au.ORCID https://orcid.org/0000-0001-5991-0955 Hui LiCentre for Atomaterials and Nanomanufacturing (CAN), School of Science, RMIT University Melbourne VIC 3000 Australia lingfeng.zhu@rmit.edu.au tianyi.ma@rmit.edu.au.
Tianyi MaCentre for Atomaterials and Nanomanufacturing (CAN), School of Science, RMIT University Melbourne VIC 3000 Australia lingfeng.zhu@rmit.edu.au tianyi.ma@rmit.edu.au.ORCID https://orcid.org/0000-0002-1042-8700 Ji YuSchool of Chemistry and Chemical Engineering, Key Laboratory Foundation of Jiangxi Province for Environment and Energy Catalysis, Nanchang University Nanchang 330031 China zhangze@ncu.edu.cn.ORCID https://orcid.org/0000-0003-0775-8378 Jianxin CaiSchool of Chemistry and Chemical Engineering, Key Laboratory Foundation of Jiangxi Province for Environment and Energy Catalysis, Nanchang University Nanchang 330031 China zhangze@ncu.edu.cn.ORCID https://orcid.org/0000-0003-4382-095X Ze ZhangSchool of Chemistry and Chemical Engineering, Key Laboratory Foundation of Jiangxi Province for Environment and Energy Catalysis, Nanchang University Nanchang 330031 China zhangze@ncu.edu.cn.
Funding
No grant is acknowledged in the PubMed record.
6 · The paper itselfAbstract
Sluggish sulfur redox kinetics and polysulfide shuttling significantly compromise the cycling stability and sulfur utilization of lithium-sulfur batteries (LSBs). Efficient catalytic conversion of polysulfides is a pivotal strategy to address these issues, yet remains challenged by ambiguous electronic structure-performance relationships and limited catalytic efficacy. We rationally designed zinc-based compounds encapsulated in N-doped porous carbon (ZnX@PC, X = O/S/Se) to modulate the orbital electronic structure of zinc centers, serving as catalysts for accelerating sulfur redox kinetics and suppressing polysulfide migration in LSBs. The battery performance with these zinc-based catalysts was systematically evaluated, with a particular focus on how p-band characteristics of anions (O/S/Se) govern d-p orbital hybridization between Zn center and S in polysulfides. Compared to O and S, the Se anion optimizes the Zn d-band center closer to the Fermi level in ZnSe compounds. The ZnSe@PC catalyst exhibits balanced polysulfide adsorption and the most favorable d-band proximity to the Fermi level, demonstrating optimal adsorption-catalysis synergy for polysulfides. Electrochemical testing revealed an initial specific capacity of 1526 mAh g
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PMID42292946
PMCPMC13256313
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