Interaction of Oxygen Molecules with Fe Atom-Doped γ-Graphyne Surfaces: First-Principles Calculations.

ABSTRACT: The activation and dissociation of O₂ molecules play a key role in the oxidation of toxic gas molecules and the oxygen reduction reaction (ORR) in hydrogen-oxygen fuel cells. The interactions between O₂ molecules and the surfaces of Fe-doped γ-graphyne were systematically explored, mainly adopting the combined method of the density functional theory with dispersion correction (DFT-D3) and the climbing image nudged elastic band (CI-NEB) method. The order of the formation energy values of these defective systems is E_f(Fe_C2) < E_f(Fe_C1) < E_f(Fe_D1) < E_f(V_C1) < E_f(V

SUBMITTER: Zhao B 

PROVIDER: S-EPMC12526025 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature