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Theoretical Studies of Hydrogen and Water Adsorption on Actinide Oxide Surfaces

Published online by Cambridge University Press:  26 February 2011

P. Jeffrey Hay
P. Jeffrey Hay*
Affiliation:
pjhay@lanl.gov, Los Alamos National Laboratory, Theoretical Division, Mail Stop B268, Los Alamos, NM, 87545, United States, 505-667-3663
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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.

Keywords

surface chemistryelectronic structureactinide
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 893: Symposium JJ – Actinides 2005 – Basic Science, Applications and Technology , 2005 , 0893-JJ08-04
Copyright
Copyright © Materials Research Society 2006

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References

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