Abstract We studied the potential application of a zigzag and an armchair AlN nanotube (AlNNT) as an anode material for the Mg-ion batteries (MIBs) using B3LYP-gCP-D3/6-31G* model chemistry. The Mg2+ adsorption energy on the zigzag or armchair AlNNTs is −217.2 or −234.9 kcal/mol, but the Mg atom interaction is much weaker and the adsorption energy is −10.5 or −5.3 kcal/mol. The dispersion term is much more important for the Mg interaction compared to the Mg2+. This term includes 68.6% of the Mg atom adsorption energy on the zigzag tube while its contribution for Mg cation adsorption is about 3.8%. The maximum energy barrier for an Mg2+ migration and cell voltage are 6.1 kcal/mol and 4.47 V for zigzag and 5.3 kcal/mol and 4.95 V for armchair AlNNT, respectively. Thus, the AlNNTs provide a great ion mobility leading to a faster charge/discharge rate because of small energy barriers. The larger cell voltage, and higher ion mobility suggest the armchair AlNNTs as a plausible anode material for application in the anode of MIBs, compared to the zigzag AlNNT. The effect of Mg/Mg2+ adsorption on the electronic properties of AlNNTs is also discussed.

中文翻译：

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锯齿形和扶手椅式 AlN 纳米管作为镁离子电池的负极材料：计算研究

摘要 我们使用 B3LYP-gCP-D3/6-31G* 模型化学研究了锯齿形和扶手椅式 AlN 纳米管 (AlNNT) 作为镁离子电池 (MIB) 负极材料的潜在应用。锯齿形或扶手椅型 AlNNT 上的 Mg2+ 吸附能为 -217.2 或 -234.9 kcal/mol，但 Mg 原子相互作用要弱得多，吸附能为 -10.5 或 -5.3 kcal/mol。与 Mg2+ 相比，色散项对于 Mg 相互作用更为重要。该术语包括锯齿形管上 68.6% 的 Mg 原子吸附能，而其对 Mg 阳离子吸附的贡献约为 3.8%。Mg2+ 迁移和电池电压的最大能垒分别为 6.1 kcal/mol 和 4.47 V（锯齿形）和 5.3 kcal/mol 和 4.95 V（扶手椅式 AlNNT）。因此，由于小的能量势垒，AlNNTs 提供了很大的离子迁移率，从而导致更快的充电/放电速率。与锯齿形 AlNNT 相比，更大的电池电压和更高的离子迁移率表明，扶手椅式 AlNNT 可作为适用于 MIB 阳极的合理阳极材料。还讨论了 Mg/Mg2+ 吸附对 AlNNTs 电子特性的影响。