First-principles study of oxygen evolution reaction on Ni3Fe-layered double hydroxides surface with different oxygen coverage

•Oxygen evolution reaction performance order is 1/4 monolayer > clean > 1/2 monolayer >3/4 monolayer.•1/4 monolayer is more suitable for OH adsorption at the active site.•The overpotential of the active site has Fe < Ni under 1/4 monolayer.