Atomic-to-Systems Optimization of Aluminium-Air Battery Electrodes: Integrating Density Functional theory, Finite Element Methods, and Life Cycle Analysis

This study combines DFT-derived descriptors of an Al(111) surface with finite‑element simulations and a screening‑level life‑cycle assessment to examine aluminium electrode thickness in Al–air batteries. DFT provides work function and OH adsorption energies that parameterize FEM models of discharge behaviour across 100–300 µm thicknesses. Within this range, increasing thickness from 100 to 250 µm improves discharge capacity and current distribution, while thicknesses near 300 µm show diffusion polarization and diminishing returns. The LCA module links thickness to cell mass and global warming potential, revealing a trade‑off between performance and environmental impact. Together, the framework offers a practical, DFT‑informed route to screening aluminium electrode designs in line with clean‑energy and climate‑action goals.