Uranyl adsorption on solvated edge surfaces of pyrophyllite: a DFT model study†
Abstract
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. The structural parameters of all low-energy complexes on both surfaces agree rather well with