Effect of Electrolyte Composition on Structure and Transport Properties of Ions in Aqueous Zinc-Ion Batteries: A Molecular Dynamics Study

Abstract: Molecular dynamics simulation (MD) was used to study the solvation structure and transport properties of ions in aqueous electrolytes, including zinc sulfate (ZnSO₄), zinc triflate (Zn(CF₃SO₃)₂), and zinc triflimide Zn[(CF₃SO₂)₂N]₂) at concentrations of 0.5, 1.0, and 1.5 M, with the electrolyte additives: manganese sulfate (MnSO₄), manganese triflate (manganese trifluoromethanesulfonate, Mn(CF₃SO₃)₂), and manganese triflimide (manganese di[bis(trifluoromethylsulfonyl)imide], Mn[(CF₃SO₂)₂N]₂) of 0.1 M, respectively. The results showed that the solvation structure of the zinc ions Zn²⁺ did not change with the presence of additives. In each simulated system, the zinc ions Zn²⁺ were surrounded by 6 water molecules at the radial distance of 2 Å. In the systems with and without additives, when the electrolyte concentration increased, the ionic conductivity decreased.

Keywords: molecular dynamics simulation, zinc ion battery, additives

Publication : Waiting for review