AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-26
Combining Simulations and Spectroscopy to Design Protective Coatings on Sulfide Solid Electrolytes
Sulfide solid electrolytes such as Li6PS5Cl degrade in moisture and are electrochemically unstable, which limits their use in all-solid-state batteries. The authors combined machine-learning-potential simulations with experiments to test molecular coatings based on carboxylic, sulfonic and phosphonic acids with varying chain lengths. Long-chain lithiated carboxylates formed dense hydrophobic layers that became protective at about 0.8 nm thickness and suppressed H2S evolution, though thicker coatings also hinder Li-ion transport, so intermediate chain lengths gave the best balance.