二维MgB_(2)材料嵌钠/钾性质的理论研究

Theoretical Study on Sodium/Potassium Insertion Properties of Two-dimensional MgB_(2)Materials

开发具有良好导电性、超快离子扩散能力和大存储容量的负极材料对于可充电离子电池来说具有重要意义,但仍具有挑战性。利用第一性原理计算,探讨了二维MgB_(2)作为碱金属(Na和K)离子电池负极材料的潜力。结果表明,MgB_(2)具有良好的结构稳定性和电化学性能。Na和K离子可以稳定地吸附在二维MgB 2上,且扩散势垒较低,分别为0.302和0.172 eV,表明其在超快充放电过程中具有较高的性能。更重要的是,二维MgB_(2)作为负极材料应用于钠离子和钾离子电池的最大存储容量分别为1167和584 mA·h/g。结果证明了二维MgB_(2)可以作为一种很有前途的负极材料应用于钠离子和钾离子电池。

The development of anode materials with ideal conductivity,ultra-fast ion diffusion energy and large storage capacity is of great significance for rechargeable ion batteries,but also still challenging.In this work,the potential of two-dimensional MgB_(2)as an anode material of alkali metal(Na and K)ion batteries was explored via first-principles calculation.The results show that MgB_(2)has good structural stability and electrochemical performance.Specifically,Na and K ions can be stably adsorbed on two-dimensional MgB_(2),and the diffusion barrier is 0.302 and 0.172 eV,respectively,indicating its high performance in ultra-fast charging and discharging process.More importantly,the maximum storage capacities of two-dimensional MgB_(2)for sodium ion and potassium ion batteries are 1167 and 584 mA·h/g,respectively.These results demonstrate that two-dimensional MgB_(2)can be used as a promising anode material for sodium ion and potassium ion batteries.