[G] Computational Science and Data Science

2:00 PM - 2:15 PM JST(5:00 AM - 5:15 AM UTC)

[207] Computational Study of Alloy Anodes Mitigating Polysulfide Corrosion in Lithium–Sulfur Batteries

*Eun-Ae Choi¹, Il-Seok Jeong¹, Seung　Zeon Han¹ (1. Korea Institute of Materials Science)

Keywords:

Li–S batteries,alloy anode,polysulfide decomposition,density functional theory,molecular dynamics

We reveal how Li–Mg, Li–Al, and Li–Zn alloy anodes suppress polysulfide corrosion in Li–S batteries via atomic-scale simulations, offering design rules for stable SEI formation.