Wang Yanzong, Xie Lili, Huang Rui, Yan Sai, Xie Xingyong, Zhang Qinfang
Faculty of Mathematics and Physics, Huaiyin Institute of Technology, Huaian 223003, China.
National & Local Joint Engineering Research Center for Mineral Salt Deep Utilization, Huaiyin Institute of Technology, Huaian 223003, China.
Phys Chem Chem Phys. 2024 Jul 3;26(26):18394-18401. doi: 10.1039/d4cp01188k.
The structures, stability, and electrochemical performances of Janus TiBST (T = O, Se) monolayers as anode materials for Na/K-ion batteries (NIBs/KIBs) are investigated by first-principles calculations. The results demonstrate that TiBST monolayers are mechanically, dynamically, and thermally stable. The electronic structures display good conductivity. Moreover, the low diffusion barriers of 0.107/0.039 eV (0.111/0.063 eV) for Na/K indicate that the TiBSO (TiBSSe) monolayer has excellent rate performance for NIBs/KIBs. Low average open circuit voltages (OCVs) (0.322-0.439 V) can produce a high voltage in NIBs/KIBs. Meanwhile, little structural changes during charge/discharge ensure great cycle stability. Especially, the TiBSO monolayer has a high theoretical capacity of 691.64/537.75 mA h g for NIBs/KIBs. The outstanding performances demonstrate that the TiBST monolayers are potential anode materials for NIBs/KIBs.
通过第一性原理计算研究了作为钠/钾离子电池（NIBs/KIBs）负极材料的Janus TiBST（T = O，Se）单层的结构、稳定性和电化学性能。结果表明，TiBST单层在机械、动力学和热学方面均稳定。其电子结构显示出良好的导电性。此外，Na/K的低扩散势垒为0.107/0.039 eV（0.111/0.063 eV），这表明TiBSO（TiBSSe）单层对NIBs/KIBs具有优异的倍率性能。低平均开路电压（OCVs）（0.322 - 0.439 V）可在NIBs/KIBs中产生高电压。同时，充放电过程中结构变化很小，确保了良好的循环稳定性。特别是，TiBSO单层对NIBs/KIBs具有691.64/537.75 mA h g的高理论容量。这些优异的性能表明，TiBST单层是NIBs/KIBs潜在的负极材料。
