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The interaction of four deep choline chloride-derived eutectic solvents (DESs) with both graphene nanoflakes (GNF) and its defective double-vacancy and Stone–Wales forms (DV-GNF and SW-GNF), was evaluated using density functional theory (DFT). The presence of defects increases the adsorption energy of DESs, following the order DES∩DV-GNF > DES∩SW-GNF > DES∩GNF. Non-covalent interaction and energy decomposition analyses show that the interactions are noncovalent and dominated by dispersive forces. Furthermore, we find that the presence of aromatic moieties in the DESs increases the van der Waals interactions with the surfaces. These interactions decrease the HOMO-LUMO (E_g) energy gap of the surfaces and thus increase reactivity. Reactivity parameter calculations indicate that the chemical potential (μ) and chemical hardness (η) of the complexes follow the order DES∩GNF > DES …