Water Interactions with Actinide Oxides from First Principles: A Computational Study - 16470

Conference · Fri Jul 01 04:00:00 EDT 2016

OSTI ID:22838264

Tegner, Bengt; Kaltsoyannis, Nikolas ^[1]; Kerridge, Andrew ^[2]

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1. The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom)
2. Lancaster University, Bailrigg, Lancaster, LA1 4YW (United Kingdom)

The interactions between water and the actinide oxides UO{sub 2} and PuO{sub 2} are important when considering the long-term storage of spent nuclear fuel. However, experimental studies in this area are severely limited by plutonium's intense radioactivity, and hence we have recently begun to investigate these interactions computationally. In this contribution we report the results of first principles calculations of the electronic and geometric structures of AnO{sub 2} bulk, AnO{sub 2} clusters, and AnO{sub 2} surfaces (An = U, Np, Pu), as well as the interaction of water with the latter. Strongly-correlated effects are taken into account using a Hubbard corrected potential, which enables us to perform efficacious plane-wave density functional calculations of extended systems. In particular, we compare results of water adsorption on UO{sub 2} (111) with the corresponding results on CeO{sub 2}, focusing on the energetics and structural properties of molecular versus dissociative adsorption, for both partially and fully covered surfaces. (authors)

• Research Organization: WM Symposia, Inc., PO Box 27646, 85285-7646 Tempe, AZ (United States)
• OSTI ID: 22838264
• Report Number(s): INIS-US--19-WM-16470
• Country of Publication: United States
• Language: English

Related Subjects

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE WASTES FROM NUCLEAR FACILITIES
ADSORPTION
CERIUM OXIDES
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
NEPTUNIUM OXIDES
PLUTONIUM
PLUTONIUM OXIDES
RADIOACTIVE WASTE STORAGE
RADIOACTIVITY
SPENT FUELS
URANIUM DIOXIDE