First-principles investigation of the catalytic mechanism of CeO2/KB composite separator in Li-S batteries

Zhanjiang Yu,Lin Peng, Xu Kang, Yuezhao Li,Aiju Li,Yu Chang

Journal of Electroanalytical Chemistry（2024）

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摘要

•Investigated the catalytic mechanism of CeO2/KB composite separator in Li-S batteries using PBE + U and VASP.•Studied LiPSs migration on CeO2/KB surfaces and Li2S2 to Li2S conversion mechanism.•Showed CeO2/KB's synergistic effect on LiPSs migration and conversion.•Used CI-NEB to identify Li2S2 migration states on CeO2, \clarifying the process.•Found Li2S2 migration on CeO2 as the rate-limiting step in catalysis, with a 0.88 eV barrier.

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关键词

Li-S batteries,Composite separator,Catalytic mechanism,Migration behavior,Synergistic Effect

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