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.