Insights into the Adsorption of Resveratrol on Graphene Oxide: A First-Principles Study

Trans-resveratrol (TRA) has been extensively used in medicine and health products because of its strong biological activity. The solid-phase extraction sorbent for separation of TRA by graphene oxide (GO) is designed. In this study, the interactions between TRA and GO are analysed by first-principles calculations with M06-2X functional at the 6-311++ G(d, p) level. The adsorption of TRA on GO is stronger than that on graphene, which is attributed to epoxide, hydroxyl and carboxyl functional groups in GO. Interaction analysis shows that hydrogen bonds and pi-pi interactions exist between TRA and GO surface. The adsorption of TRA depends on the type of oxygen-containing group in GO. Epoxide group in GO is much more attractive for TRA than hydroxyl and carboxyl group. In addition, solvent effects have also been studied, the result shows that the adsorption weakens with the increase of dielectric constant of solvent. The result is significant in the development of solid-phase extraction sorbent for TRA.