In an era in which sustainable energy sources and electric vehicles are prevalent, the development of efficient anode materials is paramount to address the pressing demand for improved energy storage technologies. After the graphene revolution, many other 2D materials such as graphene, MXene (atomically thin layer of Transition Metal Carbide/Nitride/Carbonitride), TMDC (Transition Metal Dichalcogenide), and Mbene (atomically thin layer of Transition Metal Borides) have emerged as potential high-performance anode materials. A recent study demonstrated the possibility of synthesizing chromium-based MBenes for the first time, and the electrochemical performance of Cr₂B₂ as a potential anode material has also been studied theoretically. Inspired by this, the current study utilized density functional theory simulations to probe the role of Cl and F-functionalization of Cr₂B₂ MBenes as anode materials for rechargeable lithium-ion batteries (LIB) and sodium-ion batteries (NIB). The electronic structure, adsorption, diffusion, and storage behavior of Li (Lithium) and Na (Sodium) were systematically investigated. This study revealed that Cr₂B₂F₂ and Cr₂B₂Cl₂ exhibit excellent conductivity due to their intrinsic metallic properties. In addition, they have low diffusion energy barriers for Li and Na ions (0.13/0.14 and 0.2/0.2 eV for Cr₂B₂F₂ and Cr₂B₂Cl₂, respectively) facilitating rapid charge/discharge rates. The calculations further unveiled a notable Li-ion storage capacity of 818 mAh g-1 for 2D Cr₂B₂Cl₂, accompanied by a moderate open-circuit voltage (OCV) range of 0.38-0.98 V, illustrating its potential as a superior anodic material for lithium-ion batteries (LIBs). Similarly, Cr₂B₂F₂ demonstrated a substantial Na-ion storage capacity of 655 mAh g-1, coupled with a reasonably ranged average OCV of 0.2-0.71 V, positioning it as a compelling candidate for sodium-ion batteries (NIBs). In all, this investigation has identified two superior electrode materials for alkali-ion batteries, which can spark additional interest in exploring MBene as a promising candidate for advancing next-generation anode materials.

在可持续能源和电动汽车盛行的时代，开发高效阳极材料对于满足改进储能技术的迫切需求至关重要。石墨烯革命之后，许多其他二维材料，如石墨烯、MXene（过渡金属碳化物/氮化物/碳氮化物原子薄层）、TMDC（过渡金属二硫族化物）和 Mbene（过渡金属硼化物原子薄层）已成为潜在的材料高性能负极材料。最近的一项研究首次证明了合成铬基MBenes的可能性，并且对Cr ₂ B ₂作为潜在阳极材料的电化学性能也进行了理论研究。受此启发，本研究利用密度泛函理论模拟来探讨Cr ₂ B ₂ MBenes的Cl和F功能化作为可充电锂离子电池（LIB）和钠离子电池（NIB）负极材料的作用。系统研究了Li（锂）和Na（钠）的电子结构、吸附、扩散和存储行为。这项研究表明，Cr ₂ B ₂ F ₂和Cr ₂ B ₂ Cl ₂由于其固有的金属特性而表现出优异的导电性。此外，它们对Li和Na离子具有低扩散能垒（ Cr ₂ B ₂ F ₂和Cr ₂ B ₂ Cl ₂分别为0.13/0.14和0.2/0.2 eV），有利于快速充电/放电速率。_{计算进一步揭示了 2D Cr 2} B ₂ Cl ₂的显着锂离子存储容量为 818 mAh g-1 ，伴随着 0.38-0.98 V 的适度开路电压 (OCV) 范围 ，说明了其作为卓越电池的潜力。用于锂离子电池（LIB）的阳极材料。同样，Cr ₂ B ₂ F ₂表现出 655 mAh g-1 的大量钠离子存储容量，加上 0.2-0.71  V 的合理范围内的平均 OCV，使其成为钠离子电池 (NIB) 的有力候选者。总之，这项研究确定了两种用于碱离子电池的优质电极材料，这可以激发人们对探索 MBene 作为推进下一代阳极材料的有希望的候选材料的额外兴趣。