DFT study of adsorption of ions on doped and defective graphene

Abstract Heteroatom doped carbon materials are one of the most prominent families of material that are used in various energy-related applications. Herein, we have investigated the effects of metal ions adsorption on Boron-Nitrogen (BN) codoped and Sulphur (S) doped pristine (Pr), and divacancy (DV) defected graphene (Gr) sheets using density functional theory calculation (DFT). In this study, we show the role of defects and doping in enhancing the adsorption of alkali metal ions. It is found that the metal ions adsorption on BN and S doped DV-Gr defect sheet have higher adsorption energy. The interaction between different metal ions and the doped graphene sheet is illustrated by the negative region of ESP, and the more negative region is observed in DV-Gr defect sheet which implies the strength of the metal ion adsorption. The energy gap opened in DV-Gr defect sheet upon BN codoping is found to be 0.42 eV and 0.51 eV for S doping. Moreover, the energy gap values are increased upon the adsorption of metal ions on BN, and S doped DV-Gr defect sheet. The bonding between metal ions and doped graphene sheets have analyzed by using QTAIM and electron localization function. Our results indicate that the BN and S doped DV-Gr defect sheet will be the considered as promising candidate materials in battery applications.