Li-S batteries, consisting of Li metal anode and earth-abundant sulfur cathode, have attracted much attention as one of the most outstanding candidates for energy storage systems because they have high theoretical capacity up to 2600 Whkg−1 and low production cost and are environmental friendly and chemically stable. Despite these promising features, there are several challenges that prevent the development of Li-S batteries including: low electrical conductivity of sulfur materials, 80% volume change during cycling process, diffusion of long-chain polysulfides, Li2Sm (4≤m&lt;8), from cathodes into the organic liquid electrolyte and low S loading in cathode materials. Recently-introduced electrically-conductive, porous and layered 2D metal organic frameworks (MOFs) are promising candidates to adsorb and encapsulate lithium polysulfides and improve the energy conversion efficiency and reduce the capacity loss rate of Li–S batteries. To systematically study the applications, we applied High-Throughputting (HT) methods for designing next-generation Li-S batteries based on 2D MOFs which can extremely reduce the time of researching by screening numerous structures and finding the best options among theses candidates. Till now we are creating a database of layered 2D MOFs which includes both experimentally synthesized and hypothetical MOFs. At the same time, analysis and classification of 2D MOFs are implemented according to the database. In the future, performance of these MOFs in Li-S batteries will be investigated and the most promising 2D MOFs from the database can be selected for further research.

Data-driven 2D materials discovery for next-generation battery materials

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ACS Fall 2022

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