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Journal Article 
Kremleva, A.; Martorell, B.; Kruger, S.; Rosch, N. 
Uranyl adsorption on solvated edge surfaces of pyrophyllite: a DFT model study 
In a computational study we addressed the adsorption of uranyl UO22+ on solvated (110) and (010) edge surfaces of pyrophyllite, applying a density functional approach to periodic slab models. We explored bidentate adsorption complexes on various partially deprotonated adsorption sites: octahedral Al(O,OH), tetrahedral Si(O, OH), and mixed AlO-SiO. Aluminol sites were determined to be most favorable on the (110) surface of pyrophyllite, while on the (010) surface mixed AlO-SiO sites are preferred...    »
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ISI Document Delivery No.: 915XZ Times Cited: 1 Cited Reference Count: 60 Kremleva, Alena Martorell, Benjami Krueger, Sven Roesch, Notker Kremleva, Alena/K-7309-2012 Bundesministerium fur Wirtschaft und Technologie [02E10186]; Fonds der Chemischen Industrie (Germany) This work was supported by the Bundesministerium fur Wirtschaft und Technologie (grant No. 02E10186) and Fonds der Chemischen Industrie (Germany). Leibniz-Rechenzentrum Munchen provided a generous allotment of computational resourc...    »
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Physical Chemistry Chemical Physics 
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