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Theoretical study on single-side fluorinated graphene for lithium storage
Applied Surface Science ( IF 6.3 ) Pub Date : 2021-05-07 , DOI: 10.1016/j.apsusc.2021.150033
Shangqian Chen , Fangfang Zheng , Jie Feng , Huilong Dong , Youyong Li

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 (CnF) with varied fluorine contents (n = 2, 6 and 8) by density functional theory simulations. The surfaces of fluorine-free side of CnF are all energetically favorable for adsorption of lithium. Systematic analysis on the electronic properties of Li-CnF 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.



中文翻译:

单面氟化石墨烯储锂的理论研究

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。

更新日期:2021-05-11
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