查看文章

High interfacial resistance between electrodes and solid‐state electrolyte is the major cause for the failure of all‐solid‐state Li‐ion batteries. Spontaneous (electro)chemical reactions and poor Li‐ion diffusion at the interfaces are closely related to this increased impedance. Although introducing a coating layer can mitigate interfacial reactions and structural reconstruction, it may also lead to poor Li‐ion diffusion. Balancing this trade‐off therefore is crucial for the design of coating layer materials. In this study, the impact of the amorphous LiF (a‐LiF) coating layer on interfacial structural reconstruction and Li‐ion diffusion at the LiCoO₂/Li₆PS₅Cl solid‐state interface is explicitly elucidated via machine‐learning‐assisted molecular dynamics (MD) simulations. It is found that the a‐LiF can effectively protect the P‐S tetrahedron local structures in Li₆PS₅Cl but cannot suppress the formation of side product S₂ dimers. It is …