Graphitic carbon nitride nanosheet (i.e., g‐C₃N₄) is identified as a suitable graphene analogue due to its high theoretical capacity, wider and vacant structure, and easy synthesis method. Currently, g‐C₃N₄ nanosheet has limited application in lithium‐ion batteries (LIBs) which is mainly due to the lack of effective intercalation/deintercalation reaction sites, the high binding energy of the Li to the nanosheet, and insufficient conductivity and stability. Density functional theory calculation predicts that the edges of g‐C₃N₄ fibre have a suitable adsorption energy and bestow a balanced adsorption force and desorption freedom to Li. In order to verify this prediction, g‐C₃N₄ nanofibre is synthesized with the edges and pores, as well as higher pyridinic nitrogen content, using a simple polymerization/polycondensation method. The as‐prepared g‐C₃N₄ fibre delivers a remarkable specific capacity of 181.7 mAh g⁻¹, as well as extraordinary stability and power density. At a high rate of 10C, the g‐C₃N₄ fibre still has a specific capacity of 138.6 mAh g⁻¹ even after 5000 cycles, being the best‐performing g‐C₃N₄ electrode so far in literature. This work is exemplary in combining theoretical computing and experimental techniques in designing the next generation of electroactive materials for LIBs.

中文翻译：

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具有出色的锂存储能力的氮化碳纳米纤维：从理论预测到实验实施

石墨化的氮化碳纳米片（即g-C ₃ N ₄）由于其理论容量高，结构更宽，更空的结构以及易于合成的方法而被认为是合适的石墨烯类似物。目前，g‐C ₃ N ₄纳米片在锂离子电池（LIB）中的应用受到限制，这主要是由于缺乏有效的插层/脱嵌反应位点，Li与纳米片的高结合能以及不足的电导率和稳定。密度泛函理论计算表明，g‐C ₃ N ₄纤维的边缘具有合适的吸附能，并赋予Li平衡的吸附力和解吸自由度。为了验证该预测，g‐C使用简单的聚合/缩聚方法，可以合成具有边缘和孔以及更高的吡啶氮含量的₃ N ₄纳米纤维。所制备的g-C ₃ N ₄光纤具有181.7 mAh g ^-1的显着比容量，以及出色的稳定性和功率密度。在10C的高速率下，即使经过5000次循环，g‐C ₃ N ₄光纤的比容量仍为138.6 mAh g ^-1，是性能最佳的g‐C ₃ N _4。电极到目前为止在文献中。这项工作是在设计下一代LIB的电活性材料时结合理论计算和实验技术的典范。