A review on theoretical models for lithium-sulfur battery cathodes

作     者：Shuai Feng Zhong-Heng Fu Xiang Chen Qiang Zhang 

作者机构：College of Chemistry and Chemical EngineeringTaishan UniversityTaianChina'2Beijing Key Laboratory of Green Chemical Reaction Engineering and TechnologyDepartment of Chemical EngineeringTsinghua UniversityBeijingChina 

出 版 物：《InfoMat》 (信息材料（英文）)

年 卷 期：2022年第4卷第3期

页      面：9-33页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 0817[工学-化学工程与技术] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

基　　金：Beijing Municipal Natural Science Foundation,Grant/Award Number:Z200011 National Natural Science Foundation of China,Grant/Award Numbers:22109086,21825501 Taian Municipal Technology Foundation,Grant/Award Number:2019GX049 

主　　题：DFT calculations electrocatalysts Li-S batteries sulfur cathodes theoretical models 

摘      要：Lithium–sulfur(Li–S)batteries have been considered as promising battery systems due to their huge advantages on theoretical energy density and rich ***,the shuttle effect and sluggish transformation of soluble lithium polysulfides(LiPSs)hinder the practical application of Li–S *** sulfur host materials with unique catalytic activity have been exploited to inhibit the shuttle effect and accelerate LiPSs redox reactions,in which theoretical simulations have been widely *** review aims to summarize the fundamentals and applications of theoretical models in sulfur ***,the integration of theoretical models provides insights into the adsorption and conversion mechanisms of LiPSs and is further utilized in the smart design of catalysts for the exploitation of practical Li–S ***,a perspective on the future combination of calculation technology and theoretical models is provided.