Regulating the Solvation Structure of Li+ Enables Chemical Prelithiation of Silicon-Based Anodes Toward High-Energy Lithium-Ion Batteries

Abstract

Highlights By selecting 4-methylbiphenyl as an anion ligand and 2-methyltetrahydrofuran as a solvent, the as-prepared micro-sized SiO/C anode can achieve an initial Coulombic efficiency of ~100%. Molecular dynamics simulations demonstrate that the ideal prelithiation efficiency can be achieved by choosing appropriate anion ligand and solvent to regulate the solvation structure of Li+. The positive effect of pre-lithiation on cycle performance has been verified by using an in-situ electrochemical dilatometry and solid electrolyte interphase film.

Keywords

• Lithium-ion batteries
• Silicon-based anodes
• Prelithiation
• Molecular dynamics simulations
• Solvation structure