Oxygen Vacancies in PuO_2 (110) Surfaces via Density Functional Theory

摘要

PuO_(2-x) surfaces are of great interest to the materials community as oxygen vacancies can lead to surface reconstructions that affect subsequent oxidation and surface morphology. Density functional theory (DFT) can be used to explore such reconstructions from both thermodynamic and kinetic points-of-view. Previous DFT studies have indicated that the (110) PuO_2 surface is a low energy surface that exhibits 1-D band like behavior and exhibits oxygen vacancy concentration dependence on vacancy formation energy. This reported 1-D band behavior is analogous to that seen in prior oxidation studies of a Pt (111) surface2. In this previous study, such bands were proposed to provide a low barrier pathway for oxygen to diffuse sub-surface.