Adsorption Studies at the Graphene Oxide-Liquid Interface: A Molecular Dynamics Study

VS Don and L Kim and R David and JA Nauman and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 5920-5930 (2023).

DOI: 10.1021/acs.jpcc.2c07080

The adsorption of organic aromatic molecules, namely aniline, onto graphene oxide is investigated using molecular simulations. The effect of the oxidation level of the graphene oxide sheet as well as the presence of two different halide salts, sodium chloride and sodium iodide, were examined. The aniline molecule in the more-reduced graphene oxide case, in the absence of added salt, showed a slightly greater af inity for the graphene oxide-water interface as compared to the oxidized form. The presence of the iodide ion increased the af inity of the aniline molecule in the reduced case but had the opposite effect for the more-oxidized form. The effect of oxidation and added salt on the interfacial water layer was also examined.

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