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Influence of surface debris in the adsorption of environmental pollutants on graphene oxide


Nanomaterials have been used to remediate organic pollutants present in water because they exhibit characteristics which allow them to physical or chemically adsorb molecules, such as high surface area and good solubility. Graphene oxide (GO) is an important nanomaterial that has been used in several applications due to its versatile chemical composition. Experimental results from biological tests with an important environmental pollutant - 1-nitropyrene (1-NP) - in water have shown that GO sheets exhibit a lower capacity to reduce 1-NP mutagenicity when compared to carbon nanotubes. The 1-NP mutagenicity is reduced because the bioavailbility of 1-NP is decreased due to 1-NP adsorption on nanomaterial surfaces. Here, we will investigate the interaction of 1-NP molecules with the GO surfaces by using classical molecular dynamics simulations. We will focus on the effect of debris on the adsorption process of 1-NP by GO sheets. These debris are highly oxidized graphene fragments that are generated during the purification of the GO and that are usually found physisorbed on GO surfaces. We aim to understand the 1-NP/GO interaction to maximize the adsorption capacity of GO sheets and make them possible environmental pollutant remediating materials. (AU)

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(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
COLUCI, VITOR R.; MARTINEZ, DIEGO STEFANI T.; HONORIO, JAQUELINE G.; DE FARIA, ANDREIA F.; MORALES, DANIEL A.; SKAF, MUNIR S.; ALVES, OSWALDO L.; UMBUZEIRO, GISELA A.. Noncovalent Interaction with Graphene Oxide: The Crucial Role of Oxidative Debris. Journal of Physical Chemistry C, v. 118, n. 4, p. 2187-2193, . (13/13640-8, 10/50646-6)

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