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URN: urn:nbn:de:swb:90-742689
Originalveröffentlichung
DOI: 10.1021/acs.jpcc.7b03499

Quantum Chemical Investigation of the Selenite Incorporation into the Calcite (10-14) Surface

Polly, Robert; Heberling, Frank; Schimmelpfennig Bernd,; Geckeis, Horst

Abstract (englisch):
Selenium is a common pollutant in soils and aquifers.
The radioisotope $^{79}$Se, an abundant fission product of $^{235}$U,
is of particular concern in the context of nuclear waste disposal safety due to its long half-life and its expected high mobility in the multi-barrier
system around potential nuclear waste disposal sites. Oxidized selenium species are relatively
soluble and show only weak adsorption at common mineral surfaces. However,
a possible sorption mechanism for selenium in the geosphere is the structural
incorporation of selenium(IV) (selenite, SeO$_3^{2-}$) into calcite (CaCO$_3$).

We carried out a detailed quantum chemical study of the incorporation of
SeO$_3^{2-}$ into the calcite surface and the subsurface layers.

As the main result we present the structural changes upon incorporation of
selenite (SeO$_3^{-2}$) into the dry and hydrated calcite ($10\overline{1}4$) surface. For
the dry surface we add results for the incorporation into the subsurface
layers. This results are complemented by energetic considerations and in turn
used to estimate the thermodynamic partition coefficient $\mathbf D$ for
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Zugehörige Institution(en) am KIT Institut für Nukleare Entsorgung (INE)
Publikationstyp Zeitschriftenaufsatz
Jahr 2017
Sprache Englisch
Identifikator ISSN: 1932-7447, 1932-7455
URN: urn:nbn:de:swb:90-742689
KITopen ID: 1000074268
Erschienen in The journal of physical chemistry <Washington, DC> / C
Band 121
Heft 37
Seiten 20217
Projektinformation VESPA (BMWi, 02E10800)
Schlagworte Nuclear waste disposal, Density functional theory, incorporation of radionuclides
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