A density functional theory study of the simplest adsorption forms of perfluorooctanoic and perfluorooctanesulphonic acids by graphene oxide and fluorinated graphene oxide.. In: Molecular Physics, 2022, (ERDC W912HZ-20-20069
NSF-PREM grant no. DMR-1826886 ).
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.
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@article{Gorb2022b,
title = {A density functional theory study of the simplest adsorption forms of perfluorooctanoic and perfluorooctanesulphonic acids by graphene oxide and fluorinated graphene oxide.},
author = {Leonid Gorb, Mykola Ilchenko & Jerzy Leszczynski},
doi = {10.1080/00268976.2022.2053218},
year = {2022},
date = {2022-03-19},
journal = {Molecular Physics},
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.},
note = {ERDC W912HZ-20-20069
NSF-PREM grant no. DMR-1826886 },
keywords = {adsorption, fluorinated graphene oxide, graphene oxide, Perfluorooctanoic acid, perfluorooctansulphonic acid},
pubstate = {published},
tppubtype = {article}
}