Molecular Dynamics Study of the Effect of Oxygen Doping on the Tensile Strength of Graphene

To investigate the influence of oxygen doping on the tensile strength of graphene, we implemented molecular dynamics simulations using ReaxFF. Pristine graphene exhibited high tensile strength (133.9 GPa) and robust resistance to fracture, with no bond breakage observed at maximal stress. The tensile strength and strain capacity were substantially diminished following doping with one to six oxygen atoms, resulting in easy fracture and early fissure formation at doping sites. These results show that pristine graphene is exceptionally durable; however, its mechanical integrity is compromised by oxygen contamination.