In the past decades, designing new carbon-based magnesium-ion batteries (MIBs) as anodes has been at the center of the attention of researchers. Due to some remarkable characteristics such as excellent mechanical/chemical features and large surface area, 2D BC₃ monolayers nanomaterials are suitable candidates. Nevertheless, BC₃ monolayers have not received enough attention among researchers who study batteries. During the present study, first-principle computations were employed to investigate the possible applications of BC₃ monolayer in MIBs as an anode for the first time. It should be mentioned that properties such as small open-circuit voltage (OCV) of 0.05 V, small Mg energy of adsorption of −2.27 eV, the storage capacity of 796 mAh g⁻¹, and single MIBs atom energy of migration barrier around 0.096 eV have made BC₃ a suitable material for MIBs. This work demonstrates that BC₃ is a practical material for developing high-performance carbonaceous 2D anode for batteries.

在过去的几十年里，设计新的碳基镁离子电池 (MIB) 作为阳极一直是研究人员关注的焦点。由于一些显着的特性，如优异的机械/化学特性和大表面积，2D BC ₃单层纳米材料是合适的候选材料。然而，BC ₃单层在研究电池的研究人员中并没有受到足够的关注。在本研究中，首次采用第一性原理计算来研究 BC ₃单层在 MIB 中作为阳极的可能应用。值得一提的是，0.05 V的开路电压（OCV）小，-2.27 eV的Mg吸附能小，796 mAh g ^-1的存储容量等特性和单个 MIB 原子能的迁移势垒约为 0.096 eV，使 BC ₃成为 MIB 的合适材料。这项工作表明，BC ₃是一种实用的材料，可用于开发用于电池的高性能碳质二维负极。