First-principles study of hydrogen adsorption and permeation in reconstructed cubic erbium oxide surfaces

• The energetics of atomic H on cubic Er2O3 surface are studied using DFT + U calculations, as well as the equilibrium sites at the Er2O3 surfaces.
• The surface ability depends on the ratio of Er:O for cubic Er2O3 surfaces.
• The probability of an H atom penetrating from the surfaces to the bulk site is predicted to be considerable at 873 K or higher temperature.

Understanding surface properties of Er2O3, especially in relation to adsorption and permeation of atomic hydrogen, is of considerable importance to the study of tritium permeation barriers. In this work, hydrogen diffusion pathways through the low-index (1 0 0), (1 1 0), and (1 1 1) surfaces of cubic Er2O3 have been calculated using density functional theory within the GGA (PBE) + U approach. The dependence of the effective U parameter on lattice constants, bulk moduli, and formation energies of Er2O3 has been investigated in detail. The energetics of hydrogen penetration from the surfaces to the solution site in bulk Er2O3 were defined using the optimum effective U value of 5.5 eV. For a low surface coverage of hydrogen (0.89 × 1014 H/cm2), a penetration energy of at least 1.7 eV was found for all the low-index erbium oxide surfaces considered. The results of the present study will provide useful guidance for future studies on modeling defects, such as grain boundaries and vacancies, in tritium permeation barriers.