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

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 (reaxFF-MD) 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-MFI-ZTC, and h-BEA-ZTC, demonstrates that the h-RHO-ZTC cathode notably excels, achieving a discharge capacity of 2523 mAh·g_c⁻¹, and the highest energy (∼7001 Wh·kg_c⁻¹) and power densities (∼1300 W·kg_c⁻¹) at a current density of 0.1 mA·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.