The {100} facet of single‐crystalline TiO₂(B) is an ideal platform for inserting Li ions, but it is hard to be obtained due to its high surface energy. Here, the single‐crystalline TiO₂(B) nanobelts from H₂Ti₃O₇ with nearly 70% {100} facets exposed are synthesized, which significantly enhances Li‐storage capacity. The first‐principle calculations demonstrate an ab in‐plane 2D diffusion through the exposed {100} facets. As a consequence, the nanobelts can significantly accommodate Li ions in LiTiO₂ formula with specific capacity up to 335 mAh g⁻¹, which is in good agreement with the electrochemical characterizations. Coating with conductive and protective poly(3,4‐ethylenedioxythiophene)‐poly(styrenesulfonate), the cut‐off discharge voltage is as low as 0.5 V, leading to a capacity of 160.7 mAh g⁻¹ after 1500 cycles with a retention rate of 66% at 1C. This work provides a practical strategy to increase the Li‐ion capacity and cycle stability by tailoring the crystal orientation and nanostructures.

中文翻译：

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单晶TiO2（B）纳米带，具有异常大的{100}裸露面和增强的锂存储能力

单晶TiO ₂（B）的{100}面是插入锂离子的理想平台，但由于其高表面能而很难获得。在此，合成了从H ₂ Ti ₃ O ₇暴露出近70％{100}面的单晶TiO ₂（B）纳米带，这大大提高了锂存储容量。第一性原理计算证明了通过暴露的{100}面的ab平面内2D扩散。结果，纳米带可以显着容纳LiTiO ₂配方中的锂离子，比容量高达335 mAh g ^-1，与电化学特性非常吻合。涂有导电和保护性的聚（3,4-亚乙基二氧噻吩）-聚（苯乙烯磺酸盐），截止放电电压低至0.5 V，在1500次循环后的容量为160.7 mAh g ^-1，保留率为1C时为66％。这项工作提供了一种通过调整晶体取向和纳米结构来提高锂离子电池容量和循环稳定性的实用策略。