Dynamic Modulation of Ions Solvation Sheath by Butyramide as Molecular Additives in Aqueous Batteries

The high activity of water in aqueous battery electrolytes can trigger side reactions, limiting their large-scale application. Additives that form contact pairs (CPs) with cations by coordinating with them can effectively reduce water's activity. However, due to the complex interactions between ions, additives, and solvent molecules and the fact that current strategies for additive screening primarily rely on static physical parameters, the dynamic mechanisms that govern the modulation of ion solvation sheaths are still poorly understood. In this study, we introduce butyramide (BUT) as a molecular additive and employ molecular simulations to demonstrate its regulatory effect on the hydration sheath of Ca