Multiscale design of tailored cathode materials for extended-capacity Li-O2 batteries

K Hayat and D Bahamon and LF Vega and A Alhajaj, JOURNAL OF ENERGY STORAGE, 117, 116206 (2025).

DOI: 10.1016/j.est.2025.116206

In advancing clean energy storage, lithium-oxygen (Li-O2) batteries face challenges like lithium peroxide (Li2O2) buildup, limiting their discharge capacity and energy density. We introduce an integrated and experimentally validated multiscale computational methodology, employing reactive forcefield molecular dynamics (reaxFFMD) and a 2-D continuum model to design and assess novel carbon-based cathode materials. Our focus on the system performance of four hierarchical zeolite-templated carbons (h-ZTCs), h-RHO-ZTC, h-FAU-ZTC, h-MFIZTC, and h-BEA-ZTC, demonstrates that the h-RHO-ZTC cathode notably excels, achieving a discharge capacity of 2523 mAh center dot gc-1, and the highest energy (-7001 Wh center dot kgc-1) and power densities (-1300 W center dot kgc-1) at a current density of 0.1 mA center dot cm- 2. Moreover, the parametric study of the h-RHO-ZTC electrode exhibited that lower mass loading and discharge current density, and high oxygen pressure lead to superior discharge capacity, representing that battery performance can be manipulated by adjusting such parameters.

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