Density functional theory calculations are carried out to explore the adsorption behaviour of perfluorooctane sulfonate (PFOS) on pristine and fluorinated graphene. Then, the effects of different degrees of fluorination of graphene on the adsorption of PFOS are systematically investigated by analysis of the adsorption energy (E _ads), electron transfer and partial density of states. Finally, the unique adsorption behaviour of PFOS on graphene and fluorinated graphene is demonstrated by a companion study of four other organic molecules, namely hepta-fluorobutyric acid, phenanthrene, phenol and perfluorooctanoate.

中文翻译：

---

全氟辛烷磺酸盐在氟化石墨烯上的密度泛函理论研究

进行密度泛函理论计算，以探讨全氟辛烷磺酸盐（PFOS）在原始和氟化石墨烯上的吸附行为。然后，通过分析吸附能（E _ad），电子转移和部分态密度，系统地研究了石墨烯不同氟化程度对全氟辛烷磺酸吸附的影响。最后，通过对其他四个有机分子，即七氟丁酸，菲，苯酚和全氟辛酸酯的伴随研究，证明了全氟辛烷磺酸在石墨烯和氟化石墨烯上的独特吸附行为。