Accurate detection of glucose on S-, Ni-, and Ru-doped graphene: A combined Ab-Initio and molecular dynamics study
Year: 2026
Type: article
Abstract: In this work, the detection performance of bare and doped graphene nanosheets for glucose molecule sensing was systematically studied by density functional theory (DFT) calculations in conjunction with molecular dynamics (MD) simulations. Doping agents were introduced to change the electronic structure of the graphene layers and improve their reaction with glucose. These doping agents consist of sulfur (S), nickel (Ni), and ruthenium (Ru) atoms. HOMO-LUMO energies, density of states (DOS) and energy gaps are the most important parameters that have been calculated to evaluate the effect of doping on the graphene surface. Glucose molecules can be stably adsorbed onto both doped and bare graphene systems with negative adsorption energies, as shown by adsorption calculations. Furthermore, the electronic properties and adsorption capacity of the graphene sheets were significantly improved by the addition of the dopants. After glucose uptake, the nickel-coated graphene exhibited a more pronounced electron transport chain reaction compared to other calculated systems. Recovery time analysis showed that the nickel-doped graphene offered an ideal balance between removal and uptake capacity. In addition, MD simulations confirm the structural stability and thermal of the graphene and glucose adsorption systems. These results illustration that doped graphene, and especially nickel-doped graphene, could be a promising candidate for glucose detecting applications.
Source: Nano-Structures & Nano-Objects
Institutions: University of Sumer, Universidad de Oviedo
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,130
OpenAlex ID: W7164928113