Theoretical Studies of Hydrogen and Water Adsorption on Actinide Oxide Surfaces

摘要

The adsorption of H_2O on UO_2 and PuO_2 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 H_2O is more stable than molecularly adsorbed H_2O on the (111) and (110) surfaces. Adsorption of H2 on PuO_2 and Pu_2O_3 is also investigated where stable forms corresponding to dissociated H atoms are found.