Quantum Modeling of Water and Oxygen Adsorption on Beryllium Surface

Abstract

This article reports on calculations carried out using first-principles density functional theory (DFT) on beryllium surface hydration. The water adsorption and dissociation reactions are investigated, with a first step considering only water molecules on the pure metal surface. The adsorbed water monolayer structure and the activation energies for dissociation are determined. Then the reactivity of coadsorbed H2O and O2 molecules is investigated, and it is shown that water is a very efficient catalyst for oxygen dissociation. The resulting surface structure is strongly perturbed during these processes, and we conclude that this can be considered as the first step of beryllium corrosion.