Multiple Water Layers on AnO2 {111}, {110} and {100} Surfaces (An = U, Pu); A Computational Study

Bengt E. Tegner, Nikolas Kaltsoyannis

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    Abstract

    The geometries and energies of adsorption of up to five layers of water on the {111}, {110}, and {100} surfaces of stoichiometric UO2 and PuO2 are studied computationally with Hubbard U-corrected density functional theory within the periodic boundary condition framework. This work builds on their recent study of the surface-bound water monolayers [Tegner et al., J. Phys. Chem. C 121, 1675 (2017)], and the water geometries within this first layer are used as the starting point for the present calculations. Significant variations are found in the per-layer adsorption energies, as a result of differing extents of intra- and interlayer hydrogen bonding. After the adsorption of several additional layers, the effect of the surface-bound water geometries diminishes, and the average adsorption energy per water molecule is ca. 0.5–0.6 eV (similar to that in bulk water), irrespective of the surface.
    Original languageEnglish
    Article number041402
    JournalJournal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
    Volume36
    Issue number4
    Early online date14 Jun 2018
    DOIs
    Publication statusPublished - 2018

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