Modelling the adsorption of uranyl on the surface of goethite |
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| Authors: | H.M. SteeleK. Wright I.H. Hillier |
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| Affiliation: | 1 Department of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, UK
2 Department of Chemistry and Geological Sciences, University College, London, and The Royal Institution, 21 Albermarle Street, London W1X 4BS, UK |
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| Abstract: | Atomistic simulations have been carried out to study the adsorption of the hydrated uranyl ion on a variety of faces of goethite (α-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. |
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