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Theoretical Insight into the Adsorption of Aromatic Compounds on Graphene Oxide

Abstract

In this work, adsorption of aromatic compounds (ACs) on graphene oxide (GO) was systematically investigated. Bisphenol A, nitrobenzene, phenol, benzoic acid, and salicylic acid were employed as representatives of ACs. Experimental isotherm analysis indicated the order of adsorption capacity is nitrobenzene > BPA> phenol > salicylic acid > benzoic acid. To examine which mechanism (including π−π, hydrogen bonds, vdWs, and hydrophobic interaction) governs the adsorption capacity, π−stacking ability, hydrogen bonds interaction energy, polarizability, and the interaction intensity of ACs with water were examined using molecular dynamic simulations and density functional theory calculations. The results showed that adsorption capacity was mainly guided by the π-stacking ability of ACs. Hydrophobicity, GO-ACs hydrogen bond, van der Waals, and electrostatic interaction may contribute to the adsorption of ACs on GO, but are not important in regulating the adsorption capacity. Local configurations of ACs adsorbed on GO were captured, and two patterns for multilayer adsorption were observed. Further analysis suggested that upon adsorbing on GO, the translational motion of ACs in water will be suppressed; however, the solvent accessible surface area will be increased, which may increase the bio-accessibility of ACs.

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Publication details

The article was received on 04 Apr 2018, accepted on 09 Aug 2018 and first published on 10 Aug 2018


Article type: Paper
DOI: 10.1039/C8EN00384J
Citation: Environ. Sci.: Nano, 2018, Accepted Manuscript
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    Theoretical Insight into the Adsorption of Aromatic Compounds on Graphene Oxide

    H. Tang, Y. Zhao, S. Shan, X. Yang, D. Liu, F. Cui and B. Xing, Environ. Sci.: Nano, 2018, Accepted Manuscript , DOI: 10.1039/C8EN00384J

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