Modelling the adsorption of uranyl on the surface of goethite

Atomistic simulations have been carried out to study the adsorption of the hydrated uranyl ion on a variety of faces of goethite (alpha-FeOOH). The relative stabilities of these faces have been assessed by calculation of the corresponding surface energies. We find that adsorption onto dry stable surfaces yields structures of variance with extended X-ray absorption fine structure data, whilst adsorption onto hydrated (110) and (001) surfaces yields structures compatible with these data. Copyright (C) 2002 Elsevier Science Ltd.