Journal
ADVANCED ENERGY MATERIALS
Volume 11, Issue 26, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/aenm.202100673
Keywords
ab-initio molecular dynamics; catalytic mechanisms; Li-S batteries; separators
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Funding
- National Natural Science Foundation of China [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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This study synthesized a series of Fe-based materials as modified layers for battery separators, and found that the d-p band center model can reasonably combine reaction potential and performance differences, providing theoretical guidance for the design of superior Li-S batteries.
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.
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