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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1021/la503932e
|2 doi
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|a pubmed24n0815.xml
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|a (NLM)25517626
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|a DE-627
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|e rakwb
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| 041 |
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|a eng
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| 100 |
1 |
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|a Ridley, Moira K
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Experimental study of strontium adsorption on anatase nanoparticles as a function of size with a density functional theory and CD model interpretation
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 21.05.2015
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|a Date Revised 20.01.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a The effect of particle size on the adsorption of Sr(2+) onto monodisperse nanometer diameter (4, 20, and 40 nm) anatase samples has been evaluated quantitatively with macroscopic experimental studies. The adsorption of Sr(2+) onto the anatase particles was evaluated by potentiometric titrations in NaCl media, at two ionic strengths (0.03 and 0.3 m), and over a wide range of pH (3-11) and surface loadings, at a temperature of 25 °C. Adsorption of Sr(2+) to the surface of the 20 and 40 nm diameter samples was similar, whereas the Sr(2+) adsorption titration curves were shallower for the 4 nm diameter samples. At high pH, the smallest particles adsorbed slightly less Sr(2+) than was adsorbed by the larger particles. At the molecular scale, density functional theory (DFT) calculations were used to evaluate the most stable Sr(2+) surface species on the (101) anatase surface (the predominant crystal face). An inner-sphere Sr-tridentate surface species was found to be the most stable. The experimental data were described with a charge distribution (CD) and multisite complexation (MUSIC) model, with a Basic Stern layer description of the electric double layer. The resulting surface complexation model explicitly incorporated the molecular-scale information from the DFT simulation results. For 20 and 40 nm diameter anatase, the CD value for the Sr-tridentate species was calculated using a bond valence interpretation of the DFT-optimized geometry. The CD value for the 4 nm sample was smaller than that for the 20 and 40 nm samples, reflecting the shallower Sr(2+) adsorption titration curves. The adsorption differences between the smallest and larger anatase particles can be rationalized by water being more highly structured near the 4 nm anatase sample and/or the Sr-tridentate surface species may require more well-developed surface terraces than are present on the 4 nm particles
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|a Journal Article
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1 |
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|a Machesky, Michael L
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kubicki, James D
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 31(2015), 2 vom: 20. Jan., Seite 703-13
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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| 773 |
1 |
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|g volume:31
|g year:2015
|g number:2
|g day:20
|g month:01
|g pages:703-13
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| 856 |
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|u http://dx.doi.org/10.1021/la503932e
|3 Volltext
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