Abstract
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.
Highlights
Access to clean water is essential for humanity but is presently not available to everyone
We focus on molecules that physisorb on graphene oxide (GO), i.e., the process does not break any covalent bonds in GO
Part of the binding energy will be due to the size of the molecule when lying flat on the GO surface, and other parts will be more specific to the interaction of the molecule and GO functional groups
Summary
Access to clean water is essential for humanity but is presently not available to everyone. A significant amount of water sources contain bacteria and/or pollutants. 1.7 × 106 people die of various diseases caused by dirty water, and 750 × 106 people currently lack access to clean drinking water.. 1.7 × 106 people die of various diseases caused by dirty water, and 750 × 106 people currently lack access to clean drinking water.2 Bacteria, such as Escherichia coli that causes diarrhea, are a major cause of diseases.. To remove bacteria from water, most cleaning processes add chlorine or ozone. Chlorination is effective against bacteria, but the process forms unwanted byproducts, such as harmful trihalomethanes (THM).
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