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Chin. Phys. B, 2023, Vol. 32(3): 036803    DOI: 10.1088/1674-1056/aca6da

Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

Xiaoya Zhang(张晓雅)1, Yingjie Cheng(程莹洁)1, Chunyu Zhao(赵春宇)1, Jingwan Gao(高敬莞)1, Dongxiao Kan(阚东晓)2,†, Yizhan Wang(王义展)1, Duo Qi(齐舵)3, and Yingjin Wei(魏英进)1,‡
1 Key Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education), College of Physics, Jilin University, Changchun 130012, China;
2 Advanced Materials Research Central, Northwest Institute for Non-Ferrous Metal Research, Xi'an 710016, China;
3 College of Materials Science and Engineering, Shenyang University of Chemical Technology, Shenyang 110142, China
Abstract  Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li-S batteries. Our results demonstrate that FeCoN8@Gra not only possesses moderate adsorption energies towards Li2Sn species, but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode. Moreover, the metallic property of the diatomic catalysts can be well maintained after Li2Sn adsorption, which could help the sulfur cathode to maintain high conductivity during the whole charge-discharge process. Given these exceptional properties, it is expected that FeCoN8@Gra could be a promising diatomic catalyst for Li-S batteries and afford insights for further development of advanced Li-S batteries.
Keywords:  Li-S battery      diatomic catalyst      polysulfides      first-principles calculations  
Received:  01 November 2022      Revised:  22 November 2022      Accepted manuscript online:  29 November 2022
PACS:  68.43.Bc (Ab initio calculations of adsorbate structure and reactions)  
  82.45.Jn (Surface structure, reactivity and catalysis)  
  88.80.ff (Batteries)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51972140 and 51903164) and the Fund from Science and Technology Department of Jilin Province, China (Grant No. 20200201069JC).
Corresponding Authors:  Dongxiao Kan, Yingjin Wei     E-mail:;

Cite this article: 

Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进) Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations 2023 Chin. Phys. B 32 036803

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