Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries | |
Fang, Xue-Ting; Zhou, Lei; Chen CG(陈春光); Danilov, Dmitri L.; Qiao, Fen; Li, Haitao; Notten, Peter H. L. | |
刊名 | MOLECULES |
2023-11-01 | |
卷号 | 28期号:21页码:27 |
关键词 | calculations catalysis Lithium-sulfur batteries polysulfides conversion kinetics |
DOI | 10.3390/molecules28217304 |
通讯作者 | Zhou, Lei(l.zhou@ujs.edu.cn) ; Notten, Peter H. L.(p.h.l.notten@tue.nl) |
英文摘要 | Lithium-sulfur (Li-S) batteries have emerged as one of the most hopeful alternatives for energy storage systems. However, the commercialization of Li-S batteries is still confronted with enormous hurdles. The poor conductivity of sulfur cathodes induces sluggish redox kinetics. The shuttling of polysulfides incurs the heavy failure of electroactive substances. Tremendous efforts in experiments to seek efficient catalysts have achieved significant success. Unfortunately, the understanding of the underlying catalytic mechanisms is not very detailed due to the complicated multistep conversion reactions in Li-S batteries. In this review, we aim to give valuable insights into the connection between the catalyst activities and the structures based on theoretical calculations, which will lead the catalyst design towards high-performance Li-S batteries. This review first introduces the current advances and issues of Li-S batteries. Then we discuss the electronic structure calculations of catalysts. Besides, the relevant calculations of binding energies and Gibbs free energies are presented. Moreover, we discuss lithium-ion diffusion energy barriers and Li2S decomposition energy barriers. Finally, a Conclusions and Outlook section is provided in this review. It is found that calculations facilitate the understanding of the catalytic conversion mechanisms of sulfur species, accelerating the development of advanced catalysts for Li-S batteries. |
分类号 | 二类 |
资助项目 | National Natural Science Foundation of China[52202244] ; Natural Science Foundation of Jiangsu Province, China[BK20220540] ; Research Foundation for Advanced Talents of Jiangsu University, China[22JDG010] ; ProMoBiS project - BMBF, Germany[03ETE046C] |
WOS关键词 | HIGH-PERFORMANCE ; REDUCTION ; LI2S |
WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
语种 | 英语 |
WOS记录号 | WOS:001100481900001 |
资助机构 | National Natural Science Foundation of China ; Natural Science Foundation of Jiangsu Province, China ; Research Foundation for Advanced Talents of Jiangsu University, China ; ProMoBiS project - BMBF, Germany |
其他责任者 | Zhou, Lei ; Notten, Peter H. L. |
内容类型 | 期刊论文 |
源URL | [http://dspace.imech.ac.cn/handle/311007/93349] |
专题 | 力学研究所_非线性力学国家重点实验室 |
推荐引用方式 GB/T 7714 | Fang, Xue-Ting,Zhou, Lei,Chen CG,et al. Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries[J]. MOLECULES,2023,28(21):27. |
APA | Fang, Xue-Ting.,Zhou, Lei.,陈春光.,Danilov, Dmitri L..,Qiao, Fen.,...&Notten, Peter H. L..(2023).Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries.MOLECULES,28(21),27. |
MLA | Fang, Xue-Ting,et al."Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries".MOLECULES 28.21(2023):27. |
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