Despite its high electrical conductivity and large redox-active surface area, the widespread application of Ti3C2Tx MXene was still restricted by its sluggish kinetics with low capacity for lithium-ion storage. In this article, both density functional theory (DFT) calculations and experiments had demonstrated that sulfur decorating provided an alternative to improve the lithium storage performance of Ti3C2Tx, which played a series of roles in enlarging interlayer spacing, accelerating the lithium-ion diffusion as well as improving Li storage capacity. Consequently, the S-decorated Ti3C2Tx delivered a high reversible capacity of 167.8 mA h g(-1) after 100 cycles at 0.5 A g(-1) , excellent rate capability (138.5 mA h g(-1) at 1 A g(-1) and 121.2 mA h g(-1) at 2 A g(-1)) and robust long-term cycling stability with a reversible capacity of 166.3 mA h g(-1) after 400 cycles at 0.5 A g(-1). These findings revealed an important new strategy for further design and rational fabrication of MXenes for energy storage applications. GRAPHICS .
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机译：尽管Ti3C2Tx MXene具有高导电性和较大的氧化还原活性表面积，但其动力学迟钝、锂离子存储容量低，其广泛应用仍受到限制。本文通过密度泛函理论（DFT）计算和实验表明，硫装饰为提高Ti3C2Tx的储锂性能提供了另一种选择，在扩大层间距、加速锂离子扩散和提高储锂容量方面发挥了一系列作用。因此，S修饰的Ti3C2Tx在0.5 A g（-1）下循环100次后，具有167.8 mA h g（-1）的高可逆容量，优异的倍率能力（1 A g（-1）时为138.5 mA h g（-1），2 A g（-1）时为121.2 mA h g（-1），在0.5 A g（-1）下循环400次后，可逆容量为166.3 mA h g（-1），并具有强大的长期循环稳定性。这些发现为进一步设计和合理制造用于储能应用的MXenes提供了一种重要的新策略。[图形] .
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