χ3 borophene is a promising 2D anode material in Lithium-ion batteries, but its pristine structure needs to be improved for increasing its specific capacity and Li diffusivity. For this purpose, the decoration of χ3 with the Fluorine atom was investigated using the density functional theory. Two F-decorated χ3 configurations (Fχ3-A and Fχ3-B) with very close energy and good kinetic stability were identified for the Li storage. Li atoms were gradually loaded on both configurations and the results showed a maximum specific capacity of 1396 mAh/g for the Fχ3-B structure which thermodynamically is a slightly lower stable configuration. The interaction of the Li atom with the surface is stronger in this configuration and resulting in −1.75 eV adsorption energy. The PDOS and band structure analysis showed a good metallic characteristic of the surface during lithiation process. The Li diffusion barrier in this structure is extremely low, 0.21 eV, which enables very fast Li diffusion on the surface. Also, this study demonstrated the importance of considering the different configurations resulting from decorating a structure, with proper thermodynamic and kinetic stability, in the computational investigation. As in this study, for F-decorated χ3 borophene, the configuration with lower stability and symmetry showed better results in all storage parameters of Li atoms.

χ3硼苯是锂离子电池中有希望的2D阳极材料，但需要提高其原始结构以提高其比容量和Li扩散系数。为此，使用密度泛函理论研究了用氟原子修饰χ3的方法。对于锂存储，确定了两个具有非常接近的能量和良好的动力学稳定性的F装饰的χ3构型（Fχ3-A和Fχ3-B）。Li原子逐渐加载到这两种构型上，结果显示FX3-B结构的最大比容量为1396 mAh / g，这在热力学上是稍低的稳定构型。Li原子与表面的相互作用在此配置下更强，并导致-1.75 eV吸附能。PDOS和能带结构分析显示了在锂化过程中表面的良好金属特性。这种结构中的Li扩散势垒极低，为0.21 eV，这使得Li能够在表面上非常快速地扩散。同样，这项研究表明在计算研究中考虑装饰结构引起的不同构型的重要性，并具有适当的热力学和动力学稳定性。如本研究中所示，对于F修饰的χ3硼苯，具有较低稳定性和对称性的构型在所有Li原子存储参数中均显示出更好的结果。这项研究证明了在计算研究中考虑装饰结构引起的不同构型的重要性，并具有适当的热力学和动力学稳定性。像本研究一样，对于F装饰的χ3硼苯，具有较低稳定性和对称性的构型在所有Li原子存储参数中均显示出更好的结果。这项研究证明了在计算研究中考虑装饰结构引起的不同构型的重要性，并具有适当的热力学和动力学稳定性。像本研究一样，对于F装饰的χ3硼苯，具有较低稳定性和对称性的构型在所有Li原子存储参数中均显示出更好的结果。