[G] 計算材料科学・データ科学

14:00 〜 14:15

[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)

キーワード：

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.