Li_2S_4 Anchoring Governs the Catalytic Sulfur Reduction on Defective SmMn_2O_5 in Lithium–Sulfur Battery

Wang Li; Hu Zhonghao; Wan XiangHua WuxingLi HuanYang Quan-HongWang Weichao

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Li_2S_4 Anchoring Governs the Catalytic Sulfur Reduction on Defective SmMn_2O_5 in Lithium–Sulfur Battery

机译：Li_2S_4 Anchoring Governs the Catalytic Sulfur Reduction on Defective SmMn_2O_5 in Lithium–Sulfur Battery

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The introduction of sulfur redox electrocatalysts has been considered to be an effective strategy to anchor polysulfides on the cathode and reduce the energy barriers of the reactions. Due to the complexity of sulfur redox reactions (SRR/SER), there exist few descriptors to correlate the catalytic performance and the underlying electronic structures of a given catalyst, which inhibits the development of lithium-sulfur catalysts. In this article, upon mullite oxide SmMn2O5 with various substitutional defects, density functional theory calculations are used to probe the structure-property relationships. It is found that there exists no scaling relationship among the polysulfide binding energies, indicating that the catalytic performance can be tuned by a key intermediate individually. Statistical analysis of various models with different S-containing intermediates shows that only the Li2S4 binding energy has a linear correlation with the overpotential, showing the dominant role of Li2S4 anchoring to determine the catalytic performance. The electronic structure analysis combined with machine learning further quantitatively verifies the coeffect of charge transfer, electronegativity, and work function on the binding strength of the polysulfide Li2S4. This work provides a theoretical understanding of the complex SRR/SER mechanisms and sheds light on the rational design of a sulfur redox catalyst.

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《Advanced energy materials》 |2022年第20期|2200340.1-2200340.10|共10页
作者
Wang Li; Hu Zhonghao; Wan XiangHua WuxingLi HuanYang Quan-HongWang Weichao;
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作者单位

Nankai Univ, Coll Elect Informat & Opt Engn, Tianjin Key Lab Photo Elect Thin Film Device & Te, Renewable Energy Convers & Storage Ctr,Shenzhen R, Tianjin 300071, Peoples R China;

Tianjin Univ, Sch Chem Engn & Technol, State Key Lab Chem Engn, Nanoyang Grp, Tianjin 300072, Peoples R China|Haihe Lab Sustainable Chem Transformat, Tianjin 300192, Peoples R China;

Tianjin Univ, Sch Chem Engn & Technol, State Key Lab Chem Engn, Nanoyang Grp, Tianjin 300072, Peoples R ChinaTianjin Univ, Sch Chem Engn & Technol, State Key Lab Chem Engn, Nanoyang Grp, Tianjin 300072, Peoples R China|Haihe Lab Sustainable Chem Transformat, Tianjin 300192, Peoples R China|Tianjin Univ, Joint Sch Natl Univ Singapore & Tianjin Univ, Int Campus, F;

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Density functional theory; Li; S-2; (4) anchoring; Lithium-sulfur batteries; Mullite oxide;

Li_2S_4 Anchoring Governs the Catalytic Sulfur Reduction on Defective SmMn_2O_5 in Lithium–Sulfur Battery

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