Surface complexation modeling: Mineral fluid equilbria at the molecular scale

Reviews in Mineralogy and Geochemistry

Volumn 70, Issue , 2009, Pages 181-205

  Sherman, David M ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 78049370843     PISSN: 15296466     EISSN: None     Source Type: Book Series    
DOI: 10.2138/rmg.2009.70.5     Document Type: Conference Paper

References (45)

1. Aquino AJA, Tunega D, Haberhauer G, Gerzabek MH, Lischka H (2008) Acid-base properties of a goethite surface model: A theoretical view. Geochim CosmochimActa 72: 3587-3602
2. d approach undermines ground water cleanup. Ground Water 38: 435-443
3. Bickmore BR, Rosso KM, Mitchell SC (2006) Is there hope for multisite surface complexation (MUSIC) modeling? In: Surface Complexation Modeling. Lutzenkirchen J (ed) Interface Sci Technol 11: 269-283
4. Boily JF, Lützenkirchen J, Balmès O, Beattie J, Sjöberg S (2001) Modeling proton binding at the goethite (a-FeOOH)-water interface. J Colloid Surf A 179: 11-27
5. Brown ID (1981) The bond-valence method: an empirical approach to chemical structure and bonding. In: Structure and Bonding in Crystals. O'Keefe M, Navrotsky A (eds) Academic Press, New York, 2: 1-30
6. Brown ID (2002) The Chemical Bond in Inorganic Chemistry. The Bond Valence Model. Oxford University Press
7. Dzombak DA, Morel FMM (1990) Surface Complexation Modeling. Hydrous Ferric Oxide. Wiley
8. Farquhar ML, Charnock JM, Livens FR, Vaughan DJ (2002) Mechanisms of arsenic uptake from aqueous solution by interaction with goethite, lepidocrocite, mackinawite, and pyrite: An X-ray absorption spectroscopy study. Environ Sci Technol 36: 1757-1762 (Pubitemid 34310944)
9. Fendorf S, Eick MJ, Grossi P, Sparks DJ (1997) Arsenate and chromate retention mechanisms on goethite. 1. Surface structure. Environ Sci Technol 31: 315-320
10. Gaboriaud F, Ehrhardt JJ (2003) Effects of different crystal faces on the surface charge of colloidal goethite (a-FeOOH) particles: and experimental and modeling study. Geochim Cosmochim Acta 67: 967-983 (Pubitemid 36257801)
11. Herbelin A, Westall J ( 1996) A Computer Program for Determination of Chemical Equilibrium Constants from Experimental Data. Version 3.2, Department of Chemistry, Oregon State University, Corvallis, Oregon 97331
12. Hiemstra T, Vanriemsdijk WH, Bolt GH (1989a) Multisite proton adsorption modeling at the solid-solution interface of (hydr)oxides - a new approach. 1. Model description and evaluation of intrinsic reaction constants. J Colloid Interface Sci 133: 91-104
13. Hiemstra T, Dewit JCM, Van Riemsdijk WH (1989b) Multisite proton adsorption modeling at the solid-solution interface of (hydr)oxides - a new approach. 2. Application to various important (hydr)oxides. J Colloid Interface Sci 133: 105-117
14. Hiemstra T, Van Riemsdijk WH (1996) A surface structural approach to ion adsorption: The charge distribution (CD) model. J Colloid Interface Sci 179: 488-508 (Pubitemid 26188477)
15. Hiemstra T, Venema P, VanRiemsdijk WH (1996) Intrinsic proton affinity of reactive surface groups of metal (hydr)oxides: The bond valence principle. J Colloid Interface Sci 184: 680-692 (Pubitemid 27062004)
16. Hiemstra T, Van Riemsdijk WH (2006) On the relationship between charge distribution, surface hydration and structure of the interface of metal hydroxides. J Colloid Interface Sci 301: 1-18 (Pubitemid 44109696)
17. Jonsson J, Sherman DM (2007) Sorption of arsenic under oxic and anoxic conditions: Possible origins of elevated arsenic in groundwater. Geochim Cosmochim Acta 71: A450-A450
18. Kerisit S, Ilton ES, Parker SC (2006) Molecular dynamics simulations of electrolyte solutions at the (100) goethite surface. J Phys Chem B 110: 20491-20501 (Pubitemid 44797478)
19. Klamt A (1995) Conductor-like screening model for real solvents-a new approach to the quantitative calculation of solvation phenomena. J Phys Chem 99: 2224-2235
20. Kulik DA (2009) Thermodynamic concepts in modeling sorption at the mineral-water interface. Rev Mineral Geochem 70: 125-180
21. Lützenkirchen J ( 1998) Comparison of 1-pK and 2-pK versions of surface complexation theory by the goodness of fit in describing surface charge data of (hydr)oxides. Environ Sci Technol 32: 3149-3154
22. Lützenkirchen J (2005) On derivatives of surface charge curves of minerals. J Colloid Interface Sci 290: 489-497
23. Mathur SS, Dzombak DA (2006) Surface complexation modeling: goethite. In: Surface Complexation Modeling. Lützenkirchen J (ed.) Interface Sci Technol 11: 442-468
24. Morel F, Morgan J (1972) Numerical method for computing equilibria in aqueous chemical systems. Environ Sci Technol 6: 58-67
25. Moyes LN, Parkman RH, Charnock JM, Vaughan DJ, Livens FR, Hughes CR, Braithwaite A (2000) Uranium uptake from aqueous solution by interaction with goethite, lepidocrocite, muscovite and mackinawite: an X-ray absorption spectroscopy study. Environ Sci Technol 34: 1062-1068 (Pubitemid 30155211)
26. Pauling L (1960) The Nature of the Chemical Bond. Cornell University Press, Ithaca, New York
27. Parks GA (1965) The isoelectric points of solid oxides, solid hydroxides, and aqueous hydroxo complex systems. Chem Rev 65: 177-198
28. Parkman RH, Charnock JM, Bryan ND, Livens FR, Vaughan DJ ( 1999) Reactions of copper and cadmium ions in aqueous solution with goethite, lepidocrocite, mackinawite, and pyrite. Am Mineral 84: 407-419 (Pubitemid 29285840)
29. Peacock CL, Sherman DM (2004a) Vanadium(V) adsorption onto goethite (α-FeOOH) at pH 1.5-12: a surface complexation model based on ab initio molecular geometries and EXAFS spectroscopy. Geochim Cosmochim Acta 68: 1723-1733 (Pubitemid 38463103)
30. Peacock CL, Sherman DM (2004b) Copper(II) sorption onto goethite, hematite and lepidocrocite: A surface complexation model base on ab initio molecular geometries and EXAFS spectroscopy. Geochim Cosmochim Acta 68: 2623-2637
31. Peacock CL, Sherman DM (2007) Sorption of Ni by birnessite: equilibrium controls of Ni in seawater. Chem Geol 238: 94-106
32. Ponthieu M, Juillot F, Hiemstr T, van Riemsdijk WH, Benedetti MF (2006) Metal binding to iron oxides. Geochim Cosmochim Acta 70: 2679-2698
33. Prelot B, Villieras F, Pelletier M, Gerard G, Gaboriaud F, Ehrhardt JJ, Perrone J, Fedoroff M, Jeanjean J, Lefevre G, Mazerolles L, Pastol JL, Rouchaud JC, Lindecker C (2003) Morphology and surface heterogeneities in synthetic goethites. J Colloid Interface Sci 261: 244-325
34. Rustad JR, Felmy AR, Hay BP (1996) Molecular statics calculations of proton binding to goethite surfaces: a new approach to estimation of stability constants for multisite complexation models. Geochim Cosmochim Acta 60: 1563-1576
35. Rustad JR (2001) Molecular models of surface relaxation, hydroxylation and surface charging at oxide-water interfaces. Rev Mineral Geochem 42: 169-198
36. Schwertmann U, Cornell, RM (1991) Iron Oxides in the Laboratory, VCH Verlag
37. 3+ coordination sites in iron oxides; applications to spectra, bonding and magnetism. Phys Chem Mineral 12: 161-175
38. Sherman DM (1985) SCF-Xa-SW study of Fe-O and Fe-OH chemical bonds: applications to the Mossbauer spectra and magnetochemistry of hydroxyl-bearing iron oxides and silicates. Phys Chem Mineral 12: 311-314
39. Sherman DM (2001) Quantum chemistry and classical simulations of metal complexes in aqueous solutions. Rev Mineral Geochem 42: 273-318
40. Sherman DM, Randall SR (2003) Surface complexation of arsenic (V) to iron (III) oxides and oxide hydroxides: structural mechanism from ab initio molecular geometries and EXAFS spectroscopy. Geochim Cosmochim Acta 67: 4223-4230
41. Sherman DM, Peacock CL, Hubbard CG (2008) Surface complexation of U(VI) on goethite (α-FeOOH). Geochim Cosmochim Acta 72: 298-310
42. Stachowicz M, Hiemstra T, van Riemsdijk WH (2006) Surface speciation of As(III) and As(V) in relation to charge distribution. J Colloid Interface Sci 302: 62-75
43. Tadanier CJ, Eick MJ (2002) Formulating the charge-distribution multisite surface complexation model with FITEQL. Soil Sci Soc Am J 66: 1505-1517 (Pubitemid 135761888)
44. Venema P, Hiemstra T, Weidler PG, van Riemsdijk WH (1998) Intrinsic proton affinity of reactive surface groups of metal (hydr)oxides: Application to iron (hydr)oxides. J Colloid Interface Sci 198: 282-295 (Pubitemid 28396387)
45. Waite TD, Davis JA, Payne TE, Waychunas GA, Xu N (1994) Uranium(VI) adsorption to ferrihydriteapplication of a surface complexation model. Geochim Cosmochim Acta 58: 5465-5478