Cluster-Models for Uranyl(VI) Adsorption on alpha-Alumina
Aqueous complexation, adsorption and redox chemistry of actinide species at mineral surfaces have significant impact on their transport and reactive behaviour in chemically and physically heterogeneous environments. The adsorption configurations and energies of micro-solvated uranyl dication, UO2 2+, on fully hydroxylated and H-deficient a-alumina (0001)-like finite cluster models were studied. The significant size of the models provides faithful representations of features that have emerged from periodic calculations, but most importantly, they afford us a systematic study of the preferred adsorption configurations, effect of secondary solvation shells and explicit treatment of the total charge. The energetics computed from the difference between the optimized structures and the appropriate reference states, point at a preference for inner sphere type complex.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1009717
- Report Number(s):
- PNNL-SA-74630; 29990; KC0302030; TRN: US1101773
- Journal Information:
- Journal of Physical Chemistry A, 115(7):1257-1263, Vol. 115, Issue 7; ISSN 1089--5639
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ACTINIDES
ADSORPTION
CHEMISTRY
CLUSTER MODEL
SOLVATION
TRANSPORT
MOLECULAR-DYNAMICS SIMULATIONS
ABSORPTION FINE-STRUCTURE
WATER EXCHANGE
AB-INITIO
AQUEOUS-SOLUTION
ALPHA-AL2O3 0001
DIOXOURANIUM(VI) ION
MINERAL SURFACES
COMPLEXES
SORPTION
Environmental Molecular Sciences Laboratory