Catalytic Capability of Graphene/Cu Heterostructures for Oxygen Evolution Reaction Activated by the Synergistic Effect of Defects and Strain

Developing catalysts based on graphene heterostructures is an attractive aspect for advancing the application of graphene. Our extensive first-principles calculations and ab initio molecular dynamics simulations reveal that the catalytic capability of graphene/Cu heterostructures for the electrochemical oxygen evolution reaction (OER) can be activated and significantly enhanced by the synergistic effect of introducing Stone–Wales (SW) defects into graphene and applying biaxial compressive strains to the heterostructures. The overpotential of the SW-defected graphene/Cu heterostructure for the OER decreases to 0.39 V under a biaxial compressive strain of −3%, which is lower than most theoretical overpotentials obtained when using graphene heterostructures as catalysts. The alteration and improvement in the catalytic capability of SW-defected graphene/Cu heterostructures under compressive strains are mainly attributed to the facilitated desorption of intermediates on graphene, the decreased reaction activation energy, and the charge transfer from the SW defect sites to the Cu substrates.