▎ 摘　　要

The quantum-chemical simulation of the interaction of F- and FHF- ions with the single-crystal graphene and grain-boundary-containing graphene surface are represented. We described the ion adsorption states, estimated the energy characteristics of adsorption from associates with water molecules in different configuration. We showed that a grain boundary affects the adsorption process: the activation energy decreases, the heat of adsorption increases compared to a defect-free graphene. We made a research on the influence of the adsorbed fluorine on the surface. A comparison of the adsorption energy characteristics of F-, FHF- ions and a hydronium ion was performed. The results may be useful in study of fluorination reaction for graphene with aqueous solution of hydrofluoric acid. (C) 2015 Elsevier B.V. All rights reserved.