Ab initio study of hydrogen on beryllium surfaces

Static ab initio calculations were performed for five principal hexagonal close-packed beryllium surfaces: basal, prismatic (type I and II) and pyramidal (type I and II). The basal plane was found to be the most energetically favorable, while the energies of the prismatic (type I) and pyramidal (type I) planes were slightly higher followed by the type II planes. Beryllium is known to show extreme interlayer distance relaxation near the surface. Up to five outermost atomic layers were involved in surface relaxation. The presence of hydrogen on the beryllium surfaces led to a noticeable reduction of the surface energy. [Display omitted] •Static ab initio calculations for five principle hcp Be surfaces were performed.•The surface energies of five principle hcp Be surfaces were calculated.•Up to five outermost atomic layers are involved in surface relaxation.•In almost all cases, hydrogen adsorbed on Be surface reduced its energy.•Stable adsorption sites for single hydrogen atom on all surfaces were found.