AI and the World's Hard Problems · Chemistry & materials · Nature · 2026-10-14
Evidence for multi-Li + clustering in lithium-ion battery electrolytes
The bulk solvation structure of lithium-ion battery electrolytes is hard to determine at atomic detail by experiment alone. The authors combined machine-learning-enabled atomistic simulations, NMR spectroscopy, electrochemical data and quantum-chemical calculations. They identified previously unstudied multi-Li+ complexes without bound anions that are easily reduced, which helps explain why empirically chosen ethylene-carbonate solvent mixtures work.