Water interaction with perfect and fluorine-doped Co3O4 (100) surface

•We report the results of theoretical investigations of water adsorption on Co3O4 (100) surface.•We discuss the fluorine doping effects on Co3O4 (100) surface.•The substitution of oxygen by fluorine ions improves its catalytic properties.

We report the results of theoretical investigations of water adsorption on undoped and fluorine-doped Co3O4 (100) surface by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. We discuss the effect of fluorine-doping of the Co3O4 (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and F-doped surfaces.