Mechanism of modified separators enhancing lithium-ion transport in electrolytes: Insights from atomistic simulations

LZ Meng and MM Ge and CQ Zhang and XM Liu and TM Fang, JOURNAL OF POWER SOURCES, 640, 236770 (2025).

DOI: 10.1016/j.jpowsour.2025.236770

Molecular dynamics simulations are used to explore the influences of composite separators on battery performance in LiPF6 and LiTFSI systems. The focus of this work is to investigate the effects of MXene modification on Li + ion transport and separator wettability. Results show that MXene-modified PP/PE/PP separators enhance the diffusion ability of Li + ion in the LiPF6 system by providing more transport channels. The stronger interactions with the electrolyte improve the wettability. In the LiTFSI system, the addition of MXene increases lithium-ion flux and improves wettability by 58 %, facilitating easier desolvation and accelerating ion transport. A comparative analysis reveals that the interaction between Li+ and PF6-is stronger than with TFSI-, influencing lithium-ion movement within the separator. According to research, MXene-modified separators are promising for high-energy- density batteries. This study reveals the factors that affect lithium- ion transport and guides the development of high-performance composite separators.

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