A density functional theory study of the simplest adsorption forms of perfluorooctanoic and perfluorooctanesulphonic acids by graphene oxide and fluorinated graphene oxide*

Abstract

A density functional theory augmented by the long-range corrected hybrid density functional ωB97XD and 6-31G(d,p) basis set has been applied to generate the simplest adsorption structure models of perfluorooctanoic and perfluorooctanesulphonic acids adsorbed from a water solution by the surfaces of graphene oxide and fluorinated graphene oxide. It has been revealed that both hydrophilic and hydrophobic sites can adsorb the anions of the investigated acids. The results of our calculations suggest preference in the adsorption ability of graphene oxide compared to its fluorinated counterpart.

GRAPHICAL ABSTRACT

KEYWORDS:

• Perfluorooctanoic acid
• perfluorooctansulphonic acid
• graphene oxide
• fluorinated graphene oxide
• adsorption

Acknowledgements

The authors acknowledge the Mississippi Center for Supercomputing Research (MCSR) for providing state-of-the-art high-performance computing facilities and outstanding services for supporting this research. This work also used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562. The authors acknowledge the XSEDE resource-PSC Bridges-2 Regular Memory through allocation DMR110088

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The authors appreciate the financial support of this work from the U.S. Army Engineer Research and Development Center, Vicksburg, MS (Award No. W912HZ-20-20069) and the The authors appreciate the financial support of this work from the US Army Engineer Research and Development Center, Vicksburg, MS (Award No. W912HZ-20-20069) and NSF-PREM grant no. DMR-1826886 for their generous funding.