Document Detail


Cluster-Models for Uranyl(VI) Adsorption on α-Alumina.
MedLine Citation:
PMID:  21268625     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Aqueous complexation, adsorption, and redox chemistry of actinide species at mineral surfaces have a significant impact on their transport and reactive behavior in chemically and physically heterogeneous environments. The adsorption configurations and energies of microsolvated uranyl dication species, UO(2)(H(2)O)(n)(2+), were determined on fully hydroxylated and proton-deficient α-alumina(0001)-like finite cluster models. 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 adsorption mechanism, the effect of secondary solvation shells and an explicit treatment of the total charge. Based on this cluster representation, the energetics computed from the difference between the optimized structures and the appropriate reference states point to a preference for an inner-sphere type complex.
Authors:
Vassiliki-Alexandra Glezakou; Wibe A Dejong
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-1-26
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  -     Publication Date:  2011 Jan 
Date Detail:
Created Date:  2011-1-27     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Chemical Physics and Analysis, Fundamental and Computational Sciences Directorate, ‡W. R. Wiley, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory , P.O. Box 999, Richland, Washington 99352, United States.
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