Unraveling the Catalytic Activity of Fe-Based Compounds toward Li2Sx in Li-S Chemical System from d-p Bands
作者:Shen, JD (Shen, Jiadong)[ 1,2 ] ; Xu, XJ (Xu, Xijun)[ 1,2 ] ; Liu, J (Liu, Jun)[ 1,2 ] ; Wang, ZS (Wang, Zuosen)[ 1,2 ] ; Zuo, SY (Zuo, Shiyong)[ 1,2 ] ; Liu, ZB (Liu, Zhengbo)[ 1,2 ] ; Zhang, DC (Zhang, Dechao)[ 1,2 ] ; Liu, JW (Liu, Jiangwen)[ 1,2 ] ; Zhu, M (Zhu, Min)[ 1,2 ]
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ADVANCED ENERGY MATERIALS
卷: 11 期: 26
文献号: 2100673
DOI: 10.1002/aenm.202100673
出版年: JUL 2021
在线发表日期: MAY 2021
文献类型:Article
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摘要
Lithium-sulfur batteries have ultra-high energy density and are considered to be one of the most promising energy storage systems among all battery systems. However, due to various thorny problems, their commercial production has not yet been realized. The current experimental research normally lacks a systematic investigation into the conversion mechanism of the sulfur cathode from the electronic structure level. Actually, there is still a lack of powerful theoretical guidance for the design of high-performance Li-S batteries and the selection of modified materials still seems blind. In this article, with the chelated Fe-polyvinyl pyrrolidone as the precursor, a series of Fe-based materials (e.g., Fe3O4@C, FeS@C, Fe3N@C) are synthesized as modified layers for battery separators, and the performance differences between them are systematically studied. It is found that the d-p band center model developed based on the d band center can reasonably combine the reaction potential of Li2S4 and performance differences. Simultaneously, the interaction between Li2S6 and the adsorption interface is simulated by ab initio molecular dynamics. This current work sheds light on promising material design for superior Li-S batteries both from a theoretical and experimental perspective.
关键词
作者关键词:ab-initio molecular dynamics; catalytic mechanisms; Li-S batteries; separators
KeyWords Plus:LITHIUM-SULFUR BATTERIES; MODIFIED SEPARATOR; POROUS CARBON; POLYSULFIDE; CATHODE
作者信息
通讯作者地址:
South China University of Technology South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Guangdong, Peoples R China.
South China University of Technology South China Univ Technol, Guangdong Prov Key Lab Adv Energy Storage Mat, Guangzhou 510641, Guangdong, Peoples R China.
通讯作者地址: Liu, J (通讯作者)
显示更多 South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Guangdong, Peoples R China.
通讯作者地址: Liu, J (通讯作者)
显示更多 South China Univ Technol, Guangdong Prov Key Lab Adv Energy Storage Mat, Guangzhou 510641, Guangdong, Peoples R China.
地址:
显示更多 [ 1 ] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Guangdong, Peoples R China
显示更多 [ 2 ] South China Univ Technol, Guangdong Prov Key Lab Adv Energy Storage Mat, Guangzhou 510641, Guangdong, Peoples R China
电子邮件地址:msjliu@scut.edu.cn
基金资助致谢
基金资助机构显示详情 授权号
National Natural Science Foundation of China (NSFC)
51771076
NSFC51621001
Guangdong Pearl River Talents Plan
2017GC010218
R&D Program in Key Areas of Guangdong Province
2020B0101030005
Guangdong Basic and Applied Basic Research Foundation
2020B1515120049
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出版商
WILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANY
期刊信息
Impact Factor (影响因子): Journal Citation Reports
类别 / 分类
研究方向:Chemistry; Energy & Fuels; Materials Science; Physics
Web of Science 类别:Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter