Interfacial Atomistic Evolution in Sodium‐Ion Battery using a Graph‐Theoretic Approach

Owing to the uneven distribution and high cost of lithium resources, sodium-ion batteries are considered as an effective alternative and complement to lithium-ion batteries. However, sodium-ion batteries are confronted with challenges in forming a stable solid electrolyte interphase, which hinders their large-scale commercialization. To overcome the limitations of traditional experimental characterization techniques in studying the solid electrolyte interphase formation, our study for the first time constructs the fully atomistic sodium-ion battery models and explores advanced electrolyte designs. Additionally, we utilize a reaction network integrator based on graph theory to investigate a more realistic interphase formation process. By modeling ether-ester hybrid electrolytes, our study investigates the evolution of interfacial products and solvation structures during the solid electrolyte interphase formation in sodium-ion batteries. Our research not only deconstructs the atomistic mechanisms governing inorganic-rich or organic-rich SEI formation, but equally furnishes novel perspectives on electrochemical performance augmentation in sodium-ion batteries.