EXAFS is a common tool for studying the speciation of adsorbed actinides on mineral surfaces as it provides information on structural features of the latter. Yet, the interpretation of the resolved distances can be a challenge. We present a qualitative correlation between the formal charges of equatorially coordinated oxygen centers of uranyl(VI) complexes and the corresponding equatorial bond lengths U-O, involving oxygen centers either of ligands or surfaces of phyllosilicates. This correlation is established computationally with density functional results for uranyl and uranyl monohydroxide species adsorbed on basal and edge surfaces of kaolinite, pyrophyllite, and model 2:1 clay minerals with charged layers. The correlation is independent of the specific mineral and its surface orientation. It enables one to extend the current interpretation of EXAFS data for equatorial U-O distances, suggesting assignments to specific surface groups. (C) 2013 Elsevier B.V. All rights reserved.     «

EXAFS is a common tool for studying the speciation of adsorbed actinides on mineral surfaces as it provides information on structural features of the latter. Yet, the interpretation of the resolved distances can be a challenge. We present a qualitative correlation between the formal charges of equatorially coordinated oxygen centers of uranyl(VI) complexes and the corresponding equatorial bond lengths U-O, involving oxygen centers either of ligands or surfaces of phyllosilicates. This correlatio...     »

ISI Document Delivery No.: 177XT Times Cited: 0 Cited Reference Count: 35 Kremleva, Alena Krueger, Sven Roesch, Notker Kremleva, Alena/K-7309-2012 Bundesministerium fur Wirtschaft und Technologie [02E10186, 02E11001]; Fonds der Chemischen Industrie (Germany) This work was supported by Bundesministerium fur Wirtschaft und Technologie (grants 02E10186, 02E11001) and Fonds der Chemischen Industrie (Germany). We acknowledge a generous allotment of computational resources at Leibniz Rechenzentrum Munchen. 0 Elsevier science bv Amsterdam     «

ISI Document Delivery No.: 177XT Times Cited: 0 Cited Reference Count: 35 Kremleva, Alena Krueger, Sven Roesch, Notker Kremleva, Alena/K-7309-2012 Bundesministerium fur Wirtschaft und Technologie [02E10186, 02E11001]; Fonds der Chemischen Industrie (Germany) This work was supported by Bundesministerium fur Wirtschaft und Technologie (grants 02E10186, 02E11001) and Fonds der Chemischen Industrie (Germany). We acknowledge a generous allotment of computational resources at Leibniz Rechenzentrum Mu...     »