Quantum Modeling of Beryllium Surface Oxidation and Hydrogen Adsorption

This article reports on calculations carried out using the first-principles density functional theory (DFT) on the oxidation process of the beryllium surface and the consequences on hydrogen atom retention. The oxygen molecule adsorption/dissociation reaction is investigated above the special symmetry points (above a surface atom on top and in bridge position, and in the hollow sites of the hexagonal lattice) of the beryllium basal surface. The corresponding energy profiles are built for both the triplet ground state and the singlet first excited state. The structure of the oxidized layer is proposed. A comparison is then given between hydrogen adsorption on partly oxidized beryllium and hydrogen adsorption on beryllium oxide.