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|a eng
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|a Moskaleva, Lyudmila V
|e verfasserin
|4 aut
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|a Modeling adsorption of the uranyl dication on the hydroxylated alpha-Al2O3(0001) surface in an aqueous medium. Density functional study
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|c 2006
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|a Text
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|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|2 rdacarrier
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|a Date Completed 16.05.2007
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|a Date Revised 21.02.2006
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a As a first step toward modeling the interaction of dissolved actinide contaminants with mineral surfaces, we studied low-coverage adsorption of aqueous uranyl, UO2(2+), on the hydroxylated alpha-Al2O3(0001) surface. We carried out density functional periodic slab model calculations and modeled solvation effects by explicit aqua ligands. We explored the formation of both inner- and outer-sphere complexes and estimated the corresponding adsorption energies. Effects of solvation were accounted for by explicit consideration of the first hydration shell of uranyl and by means of a posteriori corrections for long-range solvent effect. With energetics described at the GGA-PW91 level and under the assumption of a fully protonated ideal surface, we predict a weakly bound outer-sphere adsorption complex
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|a Journal Article
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|a Nasluzov, Vladimir A
|e verfasserin
|4 aut
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|a Rösch, Notker
|e verfasserin
|4 aut
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 22(2006), 5 vom: 28. Feb., Seite 2141-5
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|x 1520-5827
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|g volume:22
|g year:2006
|g number:5
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|g pages:2141-5
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|d 22
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