Modeling adsorption of the uranyl dication on the hydroxylated alpha-Al2O3(0001) surface in an aqueous medium. Density functional study
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 solva...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 22(2006), 5 vom: 28. Feb., Seite 2141-5 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2006
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | 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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| Beschreibung: | Date Completed 16.05.2007 Date Revised 21.02.2006 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |