Quantum modeling of hydrogen retention on partially oxidized beryllium

This article reports on calculations carried out using the First Principles density functional theory (DFT) on the oxidization process of the beryllium surface and the consequences on hydrogen atom retention. Detailed analysis of the electron density of states (DOS) provides indications on the oxidized surface reactivity, particularly towards hydrogen (deuterium) adsorption. A comparison is then given between hydrogen adsorption on partly oxidized beryllium and on beryllium oxide.