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Theoretical Studies of Hydrogen and Water Adsorption on Actinide Oxide Surfaces

  • P. Jeffrey Hay (a1)

Abstract

The adsorption of H2O on UO2 and PuO2 surfaces is studied using density functional theoretical approaches. Periodic slab models are employed to represent the oxide surface in which five layers of the oxide are explicitly treated. For both oxides the dihydroxyl form corresponding to dissociated H2O is more stable than the molecularly adsorbed H2O on the (111) and (110) surfaces. Adsorption of H2 on PuO2 and Pu2O3 is also investigated where stable forms corresponding to dissociated H atoms are found.

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Theoretical Studies of Hydrogen and Water Adsorption on Actinide Oxide Surfaces

  • P. Jeffrey Hay (a1)

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