In recent years, two-dimensional (2D) materials, particularly MXenes such as titanium carbide, have gained significant interest for energy storage applications. This study explores the use of potassium-adsorbed TiC nanosheets as potential anode materials for potassium ion batteries (KIBs), utilizing first-principles calculations. The investigated electronic, mechanical, and thermal properties of TiC demonstrate its suitability as an anode material. The incorporation of potassium into the host material enhances electronic conductivity while maintaining a stable layered structure. Our findings reveal promising adsorption behavior of potassium in TiC, leading to a high theoretical specific capacity of 958 mAh/g, coupled with a low energy barrier of 0.19 eV for potassium migration, which is indicative of superior electrochemical performance. Moreover, despite the high potassium content, the electrode material shows limited volume expansion of 11.3 %, suggesting good cyclability. Additionally, the equilibrium distance between potassium and TiC, measured at 3.11 , exceeds that of lithium and TiC (2.56 ), potentially augmenting the material’s flexibility. Consequently, TiC emerges as a promising candidate for KIB anode materials.

中文翻译：

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二维富碳碳化钛（TiC3）作为钾离子电池高容量负极

近年来，二维 (2D) 材料，特别是碳化钛等 MXene，在储能应用中引起了极大的兴趣。本研究利用第一原理计算，探索使用吸附钾的 TiC 纳米片作为钾离子电池 (KIB) 的潜在阳极材料。 TiC 的电子、机械和热性能研究证明了其作为阳极材料的适用性。将钾掺入主体材料可增强电子传导性，同时保持稳定的层状结构。我们的研究结果揭示了钾在 TiC 中的良好吸附行为，理论比容量高达 958 mAh/g，钾迁移能垒低至 0.19 eV，这表明其具有优异的电化学性能。此外，尽管钾含量较高，但电极材料的体积膨胀有限，仅为 11.3%，表明具有良好的循环性能。此外，测得的钾和 TiC 之间的平衡距离为 3.11，超过了锂和 TiC 的平衡距离 (2.56)，这可能会增强材料的柔韧性。因此，TiC 成为 KIB 阳极材料的有前途的候选材料。