Atomistic simulations of uranium incorporation into iron (hydr)oxides

Environmental Science and Technology

Volumn 45, Issue 7, 2011, Pages 2770-2776

  Kerisit, Sebastien ^a   Felmy, Andrew R ^a   Ilton, Eugene S ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC SIMULATIONS; CHARGE COMPENSATION MECHANISM; COORDINATION ENVIRONMENT; COORDINATION NUMBER; EXPERIMENTAL DATA; LATTICE DISTORTIONS; OCTAHEDRAL COORDINATION; OCTAHEDRAL SITES; OXIDATION STATE; U OXIDATIONS; VACANCY FORMATION;

ADSORPTION; HEMATITE; MAGNETITE; OXIDATION; OXIDE MINERALS; URANIUM;

IRON COMPOUNDS;

FERRIC HYDROXIDE; FERRIC OXIDE; HYDROXYL GROUP; IRON OXIDE; MAGNETITE; URANIUM;

ADSORPTION; GOETHITE; HEMATITE; IRON; MAGNETITE; OXIDATION; URANIUM;

ADSORPTION; ARTICLE; ATOM; OXIDATION; PROTON TRANSPORT; SIMULATION; SUBSTITUTION REACTION;

ADSORPTION; FERRIC COMPOUNDS; FERROSOFERRIC OXIDE; IRON COMPOUNDS; KINETICS; MINERALS; MODELS, MOLECULAR; OXIDATION-REDUCTION; RADIOACTIVE POLLUTANTS; SURFACE PROPERTIES; URANIUM;

EID: 79953247912     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es1037639     Document Type: Article

References (28)

1. Riley, R. G. and Zachara, J. M. Chemical Contaminants on DOE Lands and Selection of Contaminant Mixtures for Subsurface Science Research; U.S. Department of Energy, Office of Energy Research: Washington, DC, 1992.
2. Gorman-Lewis, D.; Burns, P. C.; Fein, J. B. Review of uranyl mineral solubility measurements J. Chem. Thermodyn. 2008, 40, 335-352
3. Smith, S. C.; Douglas, M.; Moore, D. A.; Kukkadapu, R.; Arey, B. W. Uranium extraction from laboratory-synthesized, uranium-doped hydrous ferric oxides Environ. Sci. Technol. 2009, 43, 2341-2347
4. Giammar, D. E.; Hering, J. G. Time scales for sorption-desorption and surface precipitation of uranyl on goethite Environ. Sci. Technol. 2001, 35, 3332-3337 (Pubitemid 32880861)
5. Duff, M. C.; Urbanik Coughlin, J.; Hunter, D. B. Uranium co-precipitation with iron oxide minerals Geochim. Cosmochim. Acta 2002, 66, 3533-3547
6. Nico, P. S.; Stewart, B. D.; Fendorf, S. Incorporation of oxidized uranium into Fe (hydr)oxides during Fe(II) catalyzed remineralization Environ. Sci. Technol. 2009, 43, 7391-7396
7. Stewart, B. D.; Nico, P. S.; Fendorf, S. Stability of uranium incorporated into Fe (hydr)oxides under fluctuating redox conditions Environ. Sci. Technol. 2009, 43, 4922-4927
8. Bargar, J. R.; Reitmeyer, R.; Lenhart, J. J.; Davis, J. A. Characterization of U(VI)-carbonato ternary complexes on hematite: EXAFS and electrophoretic mobility measurements Geochim. Cosmochim. Acta 2000, 64, 2737-2749
9. Steele, H. M.; Wright, K.; Hillier, I. H. Modelling the adsorption of uranyl on the surface of goethite Geochim. Cosmochim. Acta 2002, 66, 1305-1310 (Pubitemid 34463926)
10. Kerisit, S.; Liu, C. X. Molecular simulation of the diffusion of uranyl carbonate species in aqueous solution Geochim. Cosmochim. Acta 2010, 74, 4937-4952
11. 2) surfaces: (111), (110), and (100) Am. Mineral. 2006, 91, 1761-1772 (Pubitemid 44857316)
12. Ball, R. G. J. Computer simulation studies of ternary uranate phases with alkali and alkaline-earth metals J. Mater. Chem. 1992, 2, 641-652
13. Dick, B. G.; Overhauser, A. W. Theory of the dielectric constants of alkali halide crystals Phys. Rev. 1958, 112, 90-103
14. Catlow, C. R. A.; Norgett, M. J. Shell model calculations of the energies of formation of point defects in alkaline earth fluorides J. Phys. C: Solid State Phys. 1973, 6, 1325-1339
15. Kerisit, S.; Rosso, K. M. Charge transfer in FeO: A combined molecular-dynamics and ab initio study J. Chem. Phys. 2005, 123, 224712
16. Lewis, G. V.; Catlow, C. R. A. Potential models for ionic oxides J. Phys. C: Solid State Phys. 1985, 18, 1149-1161
17. Catlow, C. R. A. Point-defect and electronic properties of uranium-dioxide Proc. R. Soc. A 1977, 333, 533-561
18. Baram, P. S.; Parker, S. C. Atomistic simulation of hydroxide ions in inorganic solids Philos. Mag. B 1996, 73, 49-58 (Pubitemid 126648144)
19. Watson, G. W.; Kelsey, E. T.; de Leeuw, N. H.; Harris, D. J.; Parker, S. C. Atomistic simulation of dislocations, surfaces and interfaces in MgO J. Chem. Soc., Faraday Trans. 1996, 92, 433-438 (Pubitemid 126803569)
20. 4 J. Appl. Phys. 1969, 40, 1131-11-32
21. 6 J. Phys. Chem. Solids 1972, 33, 1819-1825
22. 6 with B ′ = Mn, Fe, Ni, Zn J. Solid State Chem. 2007, 180, 1582-1589 (Pubitemid 46754309)
23. Smith, W.; Forester, T. R. DL-POLY is a package of molecular simulation routines, copyright The Council for the Central Laboratory of the Research Councils, Daresbury Laboratory at Daresbury, Nr. Warrington, 1996.
24. Yang, H. X.; Lu, R.; Downs, R. T.; Costin, G. Goethite, α-FeOOH, from single-crystal data Acta Crystallogr. E 2006, 62, I250-I252
25. Fleet, M. E. The structure of magnetite: Symmetry of cubic spinels J. Solid State Chem. 1986, 62, 75-82
26. 4) (100) surfaces from first principles Geochim. Cosmochim. Acta 2010, 74, 4234-4248
27. Blake, R. L.; Hessevick, R. E.; Zoltai, T.; Finger, L. W. Refinement of the hematite structure Am. Mineral. 1966, 51, 123-129
28. Cornell, R. M.; Schwertmann, U. The Iron Oxides; Wiley-VCH: Weinheim, Germany, 2003.