Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries

doi:10.3390/molecules28217304

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	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.