Abstract The increasing demand of energy storage materials has attracted considerable attention of scientific community towards the development of rechargeable ion batteries (RIBs). Herein, B40 nanoclusters are theoretically analyzed for their potential application as anode material for sodium-ion batteries. DFT calculations are performed for geometrical and electrochemical properties study of Na or Na+ adsorbed A−@B40 (A− = F-, Cl- and Br-) complexes. Na+ and Na adsorbed preferably on R7 and R6 positions of boron nanocage (B40), respectively, where the interaction of Na+ is stronger in comparison to Na atom. The change in Gibbs free energy (cell potential) values of R7-B40 and R6-B40 complexes (of bare case) are −11.21 kcal mol−1 (0.49 V) and −8.92 kcal mol−1 (0.39 V), respectively. For further improvement of change in ΔG and Vcell values, halides are encapsulated (A = F-, Cl- and Br-) into boron nanocage. The Vcell of Na-ion batteries for R7-A@B40 and R6-A@ B40 (A = F-, Cl- and Br-) increases up to 3.594 V and 3.492 V, respectively. These results illustrate that the electrochemical properties of A@B40 nanocage explicitly depend on the nature of alkali metals and their respective halide ions.

中文翻译：

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卤化物封装的 Na@B40 纳米笼作为钠离子电池负极的潜在应用的理论研究

摘要 随着储能材料需求的不断增长，可充电离子电池（RIBs）的发展引起了科学界的广泛关注。在此，从理论上分析了 B40 纳米团簇作为钠离子电池负极材料的潜在应用。DFT 计算用于研究 Na 或 Na+ 吸附的 A-@B40（A- = F-、Cl- 和 Br-）配合物的几何和电化学特性。Na+ 和 Na 分别优选吸附在硼纳米笼 (B40) 的 R7 和 R6 位置，其中与 Na 原子相比，Na+ 的相互作用更强。R7-B40 和 R6-B40 复合物（裸情况）的吉布斯自由能（电池电位）值的变化分别为 -11.21 kcal mol-1 (0.49 V) 和 -8.92 kcal mol-1 (0.39 V)。为了进一步改善 ΔG 和 Vcell 值的变化，卤化物被封装（A = F-、Cl- 和 Br-）到硼纳米笼中。R7-A@B40 和 R6-A@B40（A = F-、Cl- 和 Br-）的钠离子电池的 Vcell 分别增加到 3.594 V 和 3.492 V。这些结果表明，A@B40 纳米笼的电化学性质明显取决于碱金属的性质及其各自的卤化物离子。