Weak interactions play a very important role in the fields of supramolecular chemistry, molecular physics, materials science, etc. They have a great impact on the structure of the compounds in the gas, liquid and solid phases and the mechanism of some reaction processes. In this study, we visualized the intermolecular interactions between H2O and different graphene systems through density functional theory. Because the surface of Graphene oxide (GO) has epoxy groups, hydroxyl groups, and other oxygen-containing groups. These groups are prone to hydrogen bonding with hydrogen atoms of H2O, and we further explain some of them based on the acid-base theory. Also, we obtained the components of interactions between different graphene complex and H2O by energy decomposition. Then we found that for systems with moderate strength hydrogen bonding, such as hydroxyl functional group systems, electrostatic attraction is dominant while the dispersion attraction and induction function play an auxiliary role together.
Keywords: Energy decomposition; First-principles study; Graphene oxide; Water chemistry; Weak interaction.
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