The effect of Zr-doping on the interaction of water molecules with the ceria (111) surface

► The water/Zr-doped ceria interaction is investigated by using the DFT+U method. ► Zr-doping enhances the interaction of water with the unreduced CeO2(111). ► Zr-doping reduces the tendency of water dissociation on the reduced ceria. ► Although the O* fills the vacancy site when a water molecule dissociates on the Ce0.75Zr0.25O2-x(111), it does not oxidize the surface.