Sodium-ion batteries (NIBs) are considered to be reasonable alternatives for lithium-ion batteries (LIBs). Currently, searching high performance anodes is a key challenge for rechargeable NIBs. Using the first-principle method, we have investigated properties of body-centered orthorhombic carbon structure (bco-C₁₆) as anode materials for NIBs. 4 Na ions can be adsorbed stably in the structure at most as an electrode material of battery, and its maximum capacity is correspondingly 160.49 mAh/g. The diffusion energy barrier of Na in bco-C₁₆ is small as 9 meV, mirroring an excellent mobility rate. Together with the small volume change and better conductivity as Na ions inserted, we suggest that bco-C₁₆ has great potential to be an excellent all-carbon-based semimetal for NIBs anode material.

钠离子电池（NIB）被认为是锂离子电池（LIB）的合理替代品。当前，寻找高性能阳极是可充电NIB的关键挑战。使用第一原理方法，我们研究了以人体为中心的正交碳结构（bco-C ₁₆）作为NIB阳极材料的性能。作为电池的电极材料，最多可以稳定地在结构中吸附4个Na离子，其最大容量相应为160.49 mAh / g。Na在bco-C _16中的扩散能垒小至9 meV，反映了极好的迁移率。以及随着Na离子的插入体积变化小和电导率更高，我们建议bco-C ₁₆ 极有可能成为NIB阳极材料的优良全碳基半金属。