A New Insight of Anti‐Solvent Electrolytes for Aqueous Zinc‐Ion Batteries by Molecular Modeling

Aqueous zinc‐ion batteries (AZIBs) have attracted wide attention for large‐scale energy storage. However, the practical application of AZIBs is limited by poor reversibility Zn anodes. Recently, a strategy adding low‐cost anti‐solvent to electrolytes proposed experimentally, which can improve therefore performance. Nevertheless, mechanism remains elusive, especially how improved and why various anti‐solvents perform differently. Herein, atomic‐level insight into mechanism, provided, modeling ZnSO 4 with different anti‐solvents, that is, methanol ethanol. Through molecular dynamics simulations density‐functional theory calculations, impact 2+ solvation sheath water activity explored. It suggested in results promotes two reasons. First, modify reduce barrier de‐solvation. Second, form H‐bond molecules suppress H 2 evolution. Based on new atomic level insight, herein, universality confirmed other aqueous developing more effective anti‐solvents.