We need clean drinking water, but current water purification methods are not always sufficient. This study examines the binding and binding mechanisms when graphene oxide is used as a filter material for removing perfluorinated substances and trihalomethanes. We use density functional theory calculations to examine the binding of the harmful molecules on graphene oxide. Our results indicate that the binding energies between graphene oxide and the investigated molecules are in the range of 370-1450 meV per molecule, similar to the binding energies obtained in other studies, where adsorption of similar size molecules onto graphene oxide has been investigated. This indicates that graphene oxide has the potential to separate the molecules of interest from the water. Significant contribution to the binding energies comes from the van der Waals (dispersion) interaction between the molecule and graphene oxide, while the hydrogen bonding between the functional groups of graphene oxide and the hydrogen atoms in functional groups on the molecules also plays a role in the binding.

中文翻译：

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氧化石墨烯的过滤功能：捕获全氟化分子。

我们需要干净的饮用水，但是当前的水净化方法并不总是足够的。这项研究检查了当氧化石墨烯用作去除全氟化物和三卤甲烷的过滤材料时的结合和结合机理。我们使用密度泛函理论计算来检查有害分子在氧化石墨烯上的结合。我们的结果表明，氧化石墨烯和被研究分子之间的结合能在每个分子370至1450 meV的范围内，与其他研究中获得的结合能相似，在该研究中，已经研究了类似大小的分子在氧化石墨烯上的吸附。这表明氧化石墨烯具有将目标分子与水分离的潜力。