A DFT study of the adsorption of deep eutectic solvents onto graphene and defective graphene nanoflakes

The interaction of four deep choline chloride-derived eutectic solvents (DESs) with both graphene nanoflakes (GNF) and its defective double-vacancy Stone–Wales forms (DV-GNF SW-GNF), was evaluated using density functional theory (DFT). presence defects increases the adsorption energy DESs, following order DES?DV-GNF > DES?SW-GNF DES?GNF. Non-covalent decomposition analyses show that interactions are noncovalent dominated by dispersive forces. Furthermore, we find aromatic moieties in DESs van der Waals surfaces. These decrease HOMO-LUMO (Eg) gap surfaces thus increase reactivity. Reactivity parameter calculations indicate chemical potential (?) hardness (?) complexes follow DES?GNF DES?DV-GNF. This is reversed for global softness (S) electrophilicity index (?). Time-dependent DFT (TD-DFT) predict onto DV-GNF SW-GNF should red shift absorption, while absorption spectrum GNF surface remains unchanged upon DES adsorption. biggest changes spectra observed on due to stronger affinity this surface.