Universal-Descriptors-Guided Design of Single Atom Catalysts toward Oxidation of Li₂ S in Lithium-Sulfur Batteries.

ABSTRACT: The sulfur redox kinetics critically matters to superior lithium-sulfur (Li-S) batteries, for which single atom catalysts (SACs) take effect on promoting Li₂ S redox process and mitigating the shuttle behavior of lithium polysulfide (LiPs). However, conventional trial-and-error strategy significantly slows down the development of SACs in Li-S batteries. Here, the Li₂ S oxidation processes over MN₄ @G catalysts are fully explored and energy barrier of Li₂ S decomposition (E_b ) is identified to correlate strongly with three parameters of energy difference between initial and final states of Li₂ S decomposition, reaction energy of Li₂ S oxidation and LiS bond strength. These three parameters can serve as efficient d

SUBMITTER: Zeng Z 

PROVIDER: S-EPMC8655168 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature