▎ 摘　　要

Graphene oxide (GO) has been successfully adopted to efficiently extract flavonoids from different kinds of substance. The interactions between GO and flavonoids including quercetin, luteolin, and kaempferol are researched via first-principles calculations with M06-2X functional. Among the studied systems, the adsorption of quercetin on GO is the strongest. Interaction type analysis and charge density differences analysis both show that hydrogen bonds and pi-pi interaction mainly exist during the adsorption process. The number and position of hydroxyl group in flavonoids determine the adsorption ability. The higher the number of hydroxyl group in flavonoids, the better is the adsorption of the compound on GO. In addition, solvent effect is also calculated by polarized continuum model (PCM). The stability of the adsorption systems enhances in solvents. However, the higher the dielectric constant of the solvent, the lower is the stability and the weaker is the adsorption ability of the adsorption systems. The results are significant in developing new excellent sorbents for solid-phase extraction of flavonoids.