AI 中文总结
本研究通过第一性原理计算发现，N功能化MBene V2BN2因电荷再分布增强离子吸附，实现Li/Na电池超高容量（1524/762 mAh/g）和低能垒（0.49/0.29 eV），是极具潜力的负极材料。
AI 中文摘要
在全球对清洁可持续能源需求日益增长的背景下，寻找新型电极材料已成为推进未来储能技术的关键环节。本文利用第一性原理计算，探索了N功能化二维MBene V2BN2作为锂离子和钠离子电池负极材料的潜力。通过声子色散和从头算分子动力学计算评估了材料的动力学和热稳定性。电子能带结构和态密度分析揭示了V2BN2固有的金属特性。重要的是，Bader电荷分析表明，在Li/Na吸附时发生显著的电荷再分布，与未功能化的对应物相比，导致更强的离子-基底相互作用。这种再分布在增强Li/Na离子吸附和稳定离子容纳方面起决定性作用。此外，由于Li和Na离子的有利多层吸附，V2BN2表现出高理论比容量，分别为1524和762 mAh/g，以及低开路电压，对Li和Na分别为0.73和0.23 V。另外，计算得到Li和Na离子传输的能垒分别为0.49和0.29 eV，表明快速的离子传输和优异的倍率性能。这些结果表明，V2BN2作为下一代可充电离子电池负极材料具有显著潜力。
英文摘要
Amid increasing global demand for clean, sustainable energy, the search for novel electrode materials has emerged as a crucial link to advancing future energy storage technologies. Here, we explored the potential of N-functionalized 2D MBene V2BN2 as anode materials for Li- and Na-ion batteries using first-principles calculations. Phonon dispersion and ab initio molecular dynamics calculations were employed to assess the dynamic and thermal stability of the material. The intrinsic metallic properties of V2BN2 were revealed through electronic band structures and density of states analyses. Importantly, Bader charge analysis demonstrates substantial charge redistribution upon Li/Na adsorption, leading to stronger ion-substrate interactions compared to the pristine counterpart. This redistribution plays a decisive role in enhancing Li/Na ion adsorption and stabilizing ion accommodation. Furthermore, owing to favorable multilayer adsorption of Li and Na ions, V2BN2 exhibited high theoretical specific capacities of 1524 and 762 mAh/g, as well as low open circuit voltages of 0.73 and 0.23 V for Li and Na, respectively. In addition, the energy barriers were calculated to be 0.49 and 0.29 eV for Li- and Na-ion transport, respectively, indicating rapid ion transport and excellent rate capability. These results indicate that V2BN2 holds significant potential as an anode material for next-generation rechargeable ion batteries.
