2026-07-16 アルゴンヌ国立研究所（ANL）
Computation and experiment were combined to find candidate protective coatings for sulfide-based solid electrolytes and uncover what makes those coatings work. (Image by Argonne National Laboratory.)
＜関連情報＞
- https://www.anl.gov/article/from-computation-to-coating-argonne-accelerates-search-for-solidstate-battery-materials
- https://advanced.onlinelibrary.wiley.com/doi/10.1002/advs.202513191
固体電池の安定性と性能向上を目的とした硫化物固体電解質粉末コーティングの計算機支援開発 Computationally-Guided Development of Sulfide Solid Electrolyte Powder Coatings for Enhanced Stability and Performance of Solid-State Batteries
Aditya Sundar, Taewoo Kim, Francisco Lagunas, Anil U. Mane, Udochukwu D. Eze, Colton Ginter, Rajesh Pathak, Sanja Tepavcevic, Jeffrey W. Elam, Zachary D. Hood, Peter Zapol, Justin G. Connell
Advanced Science Published: 15 October 2025
DOI:https://doi.org/10.1002/advs.202513191
Abstract
Sulfide-based solid-state electrolytes (SSEs) such as Li6PS5Cl (LPSCl) are attractive Li+ superionic conductors for next generation solid state batteries whose narrow voltage window and environmental reactivity hinder widespread commercialization. These limitations can be mitigated by coating LPSCl powders with thin Al2O3 coatings via atomic layer deposition; however, design rules are needed to identify new coatings with further improved properties. Here, a density functional theory-based screening protocol is developed to identify and experimentally demonstrate multiple new oxide coatings with multifaceted benefits. MgO coatings, in particular, improve the electronic conductivity, Li metal stability, interfacial resistance, and the critical current density of coated LPSCl powders. It is found that the ionic and electronic conductivity of reaction products formed at oxide interfaces with LPSCl and Li metal are the most predictive metrics for determining a viable coating. These results open a new frontier of research for improving the stability and performance of sulfide-based SSEs.
