Adsorption and diffusion of H2O molecule on the Be(0001) surface: A density-functional theory study

► A flat-lying atop adsorption of water on Be(0001) surface is identified. ► The electronic structure of the adsorption configuration is discussed in detail. ► Activated diffusions of water on Be(0001) surface exist in several channels. ► No dissociation state of water is found on ideal Be(0001) surface.