Investigation of glucose oxidation mechanism on the graphene nanosheet decorated by Pt, Au, and Cu metals: a DFT study

Abstract The investigation of glucose oxidation in alkaline solutions has been conducted using DFT computations on graphene nanosheets decorated with single metal atoms of Pt, Au, and Cu (denoted as PtG, AuG, and CuG). The study reveals that all 3 catalysts are effective in catalyzing the oxidation of glucose to gluconic acid. Among these models, PtG emerges as the most favorable catalyst with the rate-determining step energy barrier of only 0.45 eV.