Multiscale design and analysis of templated zeolite for Li-O₂ battery with improved discharge capacity

The commercialization of practical Li-O₂ batteries is restricted by the lower discharge capacity induced by poor mass transport through the cathode structure. In view of that, we have designed four (RHO-, FAU-, MFI-, and BEA-ZTCs) hierarchical zeolite-templated carbon electrodes. We have utilized a multiscale modelling framework to assess the performance of developed structures by integrating cluster and cell-level structural domains. At the cluster level, a reactive forcefield molecular dynamic study is carried out to explore the species (Li⁺, O₂, and DMSO) transport through porous structures. The results revealed that hierarchical structures, particularly RHO-ZTC, have superior mass transport. The subsequent cell level 2-D continuum modelling study resulted in the improved discharge capacities of hierarchical structures. Specifically, hierarchical RHO-ZTC showed nearly three times higher capacity than conventional SP carbon. This improved mass transport is attributed to the mesopores in the systems acting as oxygen transport tunnels and product storage reservoirs.