Accurate detection of glucose on S-, Ni-, and Ru-doped graphene: A combined Ab-Initio and molecular dynamics study

In this study, the adsorption behavior of glucose on pure and systematically doped graphene nanosheets was explored by density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Impurities of S, Ni and Ru atoms were incorporated into the electronic structure and adsorption properties of the graphene. The energy gap, density of states (DOS), HOMO-LUMO energies and Fermi level were calculated to analyze the electronic behavior of the studied systems. The obtained adsorption energies showed the stability of the glucose adsorption on the pure graphene systems and doped graphene systems. Doping was shown to significantly influence the electronic response and adsorption behavior of glucose molecules on graphene. Nickel-doped graphene exhibited a remarkable electronic response following glucose adsorption, along with relatively more balanced adsorption-de-adsorption behavior. Molecular dynamics simulations also confirmed the thermal and structural stability of the adsorption systems during the simulation process. The results obtained indicate that graphene-doped systems, particularly nickel-doped graphene, may represent promising materials for glucose-related sensing applications.