Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3{001} surface

Abstract

By performing first-principles Molecular Dynamics simulations at 300 K, we show that water dissociates on the A–La₂O₃{001} surface giving rise to one exclusive type of hydroxyl-group, which is associated with a surface reconstruction, incorporating an additional oxygen ion into the oxide subsurface, yielding a surface structure that is oxygen rich.