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Exploring the Potentials of Ti3CiN2–iTx (i = 0, 1, 2)-MXene for Anode Materials of High-Performance Sodium-Ion Batteries
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2021-05-07 , DOI: 10.1021/acsami.1c02470 Wenshu Zhang 1, 2 , Siyang Liu 1 , Jian Chen 1, 2 , Fangyuan Hu 1 , Xudong Wang 1, 2 , Hao Huang 1 , Man Yao 1, 2
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2021-05-07 , DOI: 10.1021/acsami.1c02470 Wenshu Zhang 1, 2 , Siyang Liu 1 , Jian Chen 1, 2 , Fangyuan Hu 1 , Xudong Wang 1, 2 , Hao Huang 1 , Man Yao 1, 2
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Two-dimensional (2D) MXenes, including carbides, nitrides, and carbonitrides MXene, have been proved to be a possible candidate as anode materials of sodium-ion batteries. This paper focuses on the electronic properties and the electrochemical performance of nitrides MXene. First, density functional theory simulations were utilized to disclose the geometric structure and electronic properties, Na diffusion path, and storage behaviors of titanium carbonitrides Ti3CNTx, nitrides MXene Ti3N2Tx, and carbides MXene Ti3C2Tx with oxygen terminations, predicting the more excellent performance of Ti3N2O2 than Ti3C2O2. Also, then the structure characterization and electrochemical performance experiments of Ti3C2Tx and Ti3CNTx were conducted to verify the theoretical predictions and test the cycling performances. The superior performance of Ti3N2O2 originates from the stronger connection of O–Ti–N than that of O–Ti–C, resulting in the stackings of Ti3N2O2 being tighter and the interlayer spacings being larger than that of Ti3C2O2, which is advantageous to sodiation and desodiation. The capacity of Ti3CNTx increased again to 145 mAh/g after 35 cycles at a current density of 20 mA/g, which demonstrated a better rate performance than Ti3C2Tx corroborated by the diffusion barriers of the theoretical calculation results. Ti3CNTx exhibits a good cycling performance of 110 mAh/g (≈60% of the initial value) after 200 cycles, which is better than that of 87 mAh/g (≈51% of the initial value) of Ti3C2Tx. It is worth noting that all these performances ensure that nitride MXene is more suitable as the anode material of Na-ion batteries than carbide MXene. These findings are conducive to expanding the MXene family and promoting their application in energy storage applications.
中文翻译：
探索高性能钠离子电池负极材料Ti 3 C i N 2– i T x（i = 0，1，2）-MXene的潜力
二维（2D）MXene（包括碳化物，氮化物和碳氮化物MXene）已被证明是钠离子电池的负极材料。本文重点研究氮化物MXene的电子性能和电化学性能。首先，利用密度泛函理论模拟来揭示碳氮化钛Ti 3 CNT x，氮化物MXene Ti 3 N 2 T x和碳化物MXene Ti 3 C 2 T x的几何结构和电子性质，Na扩散路径以及存储行为。带有氧封端，可预测Ti 3 N 2的更优异性能O 2比Ti 3 C 2 O 2高。然后，进行了Ti 3 C 2 T x和Ti 3 CNT x的结构表征和电化学性能实验，以验证理论预测并测试循环性能。Ti 3 N 2 O 2的优越性能源自O–Ti–N比O–Ti–C的连接更牢固，从而导致Ti 3 N 2 O 2的堆积更紧密，层间间距大于Ti 3 C的2 O 2，有利于增盐和脱盐。在经过35次循环后，电流密度为20 mA / g时，Ti 3 CNT x的容量再次增加至145 mAh / g，这比理论计算结果的扩散障碍所证实的Ti 3 C 2 T x具有更好的速率性能。。Ti 3 CNT x在200次循环后表现出110 mAh / g（约为初始值的60％）的良好循环性能，优于Ti 3 C的87 mAh / g（约为初始值的51％）的循环性能。2 T x。值得注意的是，所有这些性能确保了氮化物MXene比碳化物MXene更适合作为Na离子电池的负极材料。这些发现有助于扩展MXene系列并促进其在储能应用中的应用。
更新日期：2021-05-19
中文翻译：
探索高性能钠离子电池负极材料Ti 3 C i N 2– i T x（i = 0，1，2）-MXene的潜力
二维（2D）MXene（包括碳化物，氮化物和碳氮化物MXene）已被证明是钠离子电池的负极材料。本文重点研究氮化物MXene的电子性能和电化学性能。首先，利用密度泛函理论模拟来揭示碳氮化钛Ti 3 CNT x，氮化物MXene Ti 3 N 2 T x和碳化物MXene Ti 3 C 2 T x的几何结构和电子性质，Na扩散路径以及存储行为。带有氧封端，可预测Ti 3 N 2的更优异性能O 2比Ti 3 C 2 O 2高。然后，进行了Ti 3 C 2 T x和Ti 3 CNT x的结构表征和电化学性能实验，以验证理论预测并测试循环性能。Ti 3 N 2 O 2的优越性能源自O–Ti–N比O–Ti–C的连接更牢固，从而导致Ti 3 N 2 O 2的堆积更紧密，层间间距大于Ti 3 C的2 O 2，有利于增盐和脱盐。在经过35次循环后，电流密度为20 mA / g时，Ti 3 CNT x的容量再次增加至145 mAh / g，这比理论计算结果的扩散障碍所证实的Ti 3 C 2 T x具有更好的速率性能。。Ti 3 CNT x在200次循环后表现出110 mAh / g（约为初始值的60％）的良好循环性能，优于Ti 3 C的87 mAh / g（约为初始值的51％）的循环性能。2 T x。值得注意的是，所有这些性能确保了氮化物MXene比碳化物MXene更适合作为Na离子电池的负极材料。这些发现有助于扩展MXene系列并促进其在储能应用中的应用。
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