Investigation of Mechanisms of Molecularly Functionalized Separator for High Performance Lithium Metal Batteries via Molecular Simulations
발표자
조유빈 (경상국립대학교)
연구책임자
이태경 (경상국립대학교)
초록
내용
High-energy-density lithium metal batteries (LMBs) are promising strategy for advanced energy storage systems. However, these batteries are constrained by electrolyte-electrode interphase degradation, impairing electrode stability and performance. To stabilize the interfaces of electrodes, we introduce a molecularly functionalized separator (MFS) and investigate its role using density functional theory calculations. The MFS shows stronger binding energy with Li metal surface compared to electrolytes, enhancing LiF formation. The PF₅ bound to MFS is thermodynamically unfavorable than hydrolysis reactions of free PF₅, thereby inhibiting PF₅ hydrolysis. The MFS exhibits low binding energies with transition metal (TM) ions, indicating spontaneous chelation of dissolved TM ions from cathode. According to thermodynamic analysis, HF is spontaneously captured by C–F bonds in the MFS, suggesting its serve as HF scavenger. These findings highlight the potential of MFS to stabilize interfaces and improve the performance of LMBs.