In-Plane Mesoporous 3D Flower-Like Mo2Ti2C3Clx MXene Anodes for Li-Ion Batteries: From Structure to Performance

D Gandla and Q Li and YA Zhou and YH Yan and ZX Liu and J Chen and DQ Tan, SMALL, 20, 2404880 (2024).

DOI: 10.1002/smll.202404880

MXenes are known for their exceptional electrical conductivity and surface functionality, gaining interest as promising anode materials for Li-ion batteries. However, conventional 2D multilayered MXenes often exhibit limited electrochemical applicability due to slow ion transport kinetics and low structural stability. Addressing these challenges, this study develops a 3D flower-type double transition metal MXene, Mo2Ti2C3Clx, with precisely engineered in-plane mesoporosity using HF- free Lewis acid-assisted molten salt method, coupled with intercalation and freeze-drying. The molar ratio of Lewis acid to eutectic salts is meticulously controlled to create the mesoporosity, which is preserved through freeze-drying. Molecular dynamics (MD) simulations assess the impact of in-plane pore size on the structure and transport dynamics of electrolyte components. Density functional theory (DFT) shows that chlorine surface functional groups significantly reduce Li-ion diffusion barriers, thereby enhancing ion transport and battery performance. Electrochemical evaluations reveal that small-sized (2-5 nm) mesoporous Mo2Ti2C3Clx achieves a specific capacity of 324 mAh g(-1) at 0.2 A g(-1) and maintains 97% capacity after 500 cycles at 0.5 A g(-1), outperforming larger-pored (10 nm) and non-porous variants. This research highlights a scalable strategy for designing mesoporous materials that optimize ion transport and structural stability, essential for advancing next-generation high-performance energy storage solutions.

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