Fluorinated graphene and its derivatives have been widely applied as anode materials in energy batteries nowadays. In this work, we systematically study the case of lithium atoms absorbed on fluorine-free side of single-side fluorinated graphene (C_nF) with varied fluorine contents (n = 2, 6 and 8) by density functional theory simulations. The surfaces of fluorine-free side of C_nF are all energetically favorable for adsorption of lithium. Systematic analysis on the electronic properties of Li-C_nF structures are performed by differential charge density, Bader charge transfer and electron projected density of states. Among the three structures, C₂F exhibits an excellent lithium storage performance, with extremely low lithium ion diffusion barrier (0.04 eV), high open circuit voltage (0.96 V) and acceptable maximum lithium storage capacity (623 mAh/g). Our results suggest that the single-side fluorination of graphene is a promising approach for lithium storage.

如今，氟化石墨烯及其衍生物已被广泛用作能源电池中的负极材料。在这项工作中，我们通过密度泛函理论模拟系统研究了氟含量（n = 2、6和8）变化的单面氟化石墨烯（C _n F）的无氟面上吸收的锂原子的情况。C _n F的无氟侧的表面在能量上都有利于锂的吸附。通过差分电荷密度，Bad电荷转移和电子投射态密度对Li-C _n F结构的电子性质进行系统分析。在这三个结构中，C ₂F具有出色的锂存储性能，具有极低的锂离子扩散势垒（0.04 eV），高开路电压（0.96 V）和可接受的最大锂存储容量（623 mAh / g）。我们的结果表明，石墨烯的单侧氟化是一种有前途的锂存储方法。