The rising costs of lithium and other versatile metals which are of electrochemical importance have sprouted concerns in the electrochemical world. Sodium and sodium-ion batteries have been found to re-emerged as a candidate for medium- and large-scale stationary energy storages. This is due to the elevated involvement in renewable energy sources that provide intermittent power which needs to be load leveled. In view of this reality, the electronic structure investigations and the electrochemical mechanistic performances of Al₁₂N₁₂, Mg₁₂O₁₂, Ca₁₂O₁₂, and C₂₃N nanocages as potential energy storage materials are reported herein based on density functional theory (DFT) calculations at the M06-2X/6–311 + G(d,p) level of theory. From electronic properties, Na@C₂₃N was observed to have the higher energy gap of 4.06 eV, meanwhile Na@Mg₁₂O₁₂ had the least energy gap of 2.60 eV, indicating higher stability and reactivity of the system compared to its counterpart. The higher electron density was observed from Na@Al₁₂N₁₂ having 0.30 a.u. From the electrochemical studies, Na⁺@C₂₃N had the higher Gibbs free energy (ΔG_cell) of − 159.63 kcal/mol which conformed with the reactivity index of the system. The higher V_cell value of 6.92 V was observed from Na⁺@C₂₃N system. The mechanistic studies provided herein indicated that the modeled systems specifically Na⁺@C₂₃N are promising anode material for sodium-ion battery application.

锂和其他具有电化学重要性的多功能金属的成本上涨已经引起了电化学领域的关注。钠和钠离子电池已被发现重新成为中型和大型固定式储能的候选者。这是由于可再生能源的参与度增加，可提供需要平衡负载的间歇性电力。鉴于这一现实，Al ₁₂ N ₁₂、Mg ₁₂ O ₁₂、Ca ₁₂ O ₁₂和 C _{23的电子结构研究和电化学机械性能}本文基于 M06-2X/6-311 + G(d,p) 理论水平的密度泛函理论 (DFT) 计算报告了作为潜在储能材料的 N 纳米笼。从电子性质来看，Na@C ₂₃ N 的能隙较高，为 4.06 eV，而 Na@Mg ₁₂ O ₁₂的能隙最小，为 2.60 eV，表明体系的稳定性和反应性高于其对应物。从具有 0.30 au 的Na@Al ₁₂ N ₁₂观察到更高的电子密度从电化学研究中，Na ⁺ @C ₂₃ N 具有更高的吉布斯自由能（Δ G_电池) - 159.63 kcal/mol，符合体系的反应性指标。^{从 Na +} @C ₂₃ N 系统观察到较高的V_电池值 6.92 V。本文提供的机理研究表明，建模系统特别是 Na ⁺ @C ₂₃ N 是用于钠离子电池应用的有前途的负极材料。