Molecular statics calculations of proton binding to goethite surfaces: Thermodynamic modeling of the surface charging and protonation of goethite in aqueous solution

Geochimica et Cosmochimica Acta

Volumn 62, Issue 1, 1998, Pages 25-31

  Felmy, Andrew R ^a   Rustad, James R ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTION; GOETHITE; PROTON BINDING;

EID: 0031713039     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0016-7037(97)00325-6     Document Type: Article

References (19)

1. Curtiss L. A., Halley J. W., Hautman J., and Rahman A. (1987) Nonadditivity of ab initio pair potentials for molecular dynamics of multivalent transition metal ions in water. J. Chem. Phys. 86, 2319.
2. Davis J. A. and Kent D. B. (1990) Surface Complexation Modeling in Aqueous Geochemistry. In Mineral-Water Interface Geochemistry (ed. M. F. Hochella and A. F. White); Rev. Mineral. 23, 177-260.
3. Dzombak D. A. and Morel F. M. M. (1990) Surface Complexation Modeling: Hydrous Ferric Oxide. Wiley.
4. Felmy A. R. (1995) GMIN, A Computerized Chemical Equilibrium Program Using a Constrained Minimization of the Gibbs Free Energy: Summary Report. Chemical Equilibrium and Reaction Models, SSSA Spec. Publ. 42.
5. Halley J. W., Rustad J. R., and Rahman A. (1993) A polarizable, dissociating molecular dynamics model for liquid water. J. Chem. Phys. 98, 4110-4119.
6. Hiemstra T., Van Riemsdijk W. H., and Bolt G. H. (1989a) multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: A new approach. I. Model description and evaluation of intrinsic reaction constants. J. Colloic Interface Sci. 133, 91-104.
7. Hiemstra T., Van Riemsdijk W. H., and Bolt G. H. (1989b) Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: a new approach. II. Application to various important (hydr)oxides. J. Colloic Interface Sci. 133, 105-117.
8. Hiemstra T. and Van Riemsdijk W. H. (1996) A Surface structural approach to ion adsorption: The Charge Distribution (CD) model. J. Colloic Interface Sci. 179, 488-508.
9. Koopal L. K. and Van Riemsdijk W. H. (1989) Electrosorption on random and patchwise heterogeneous surfaces: Electrical double-layer effects. J. Colloic Interface Sci. 128, 188-200.
10. Lumsden D. G. and Evans L. J. (1994) Surface complexation model parameters for goethite (α-FeOOH). J. Colloic Interface Sci. 164, 119-125.
11. Rustad J. R., Felmy A. R., and Hay B. P. (1995) Molecular dynamics simulation of iron(III) and its hydrolysis products in aqueous solution. J. Chem. Phys. 102, 427-431.
12. Rustad J. R., Felmy A. R., and Hay B. P. (1996a) Molecular statics calculations of iron oxide and oxyhydroxide minerals: Toward a flexible model of the reactive mineral-water interface. Geochimi. Cosmochim. Acta 60, 1553-1562.
13. Rustad J. R., Felmy A. R., and Hay B. P. (1996b) Molecular statics calculations of proton binding to goethite surfaces: A new approach to estimation of stability constants for multisite surface complexation models. Geochim. Cosmochim. Acta 60, 1563-1576.
14. Schindler P. W. and Stumm W. (1987) The surface chemistry of oxides, hydroxides, and oxide minerals. In Aquatic Surface Chemistry (ed. W. Stumm), 83-110, Wiley.
15. Schwertmann U. and Cornell R. M. (1991) Iron Oxides in the Laboratory. VCH Weinheim.
16. Sposito G. (1984) The Surface Chemistry of Soils. Oxford Univ. Press.
17. Van Riemsdijk W. H., DeWit J. C. M., Koopal L. K., and Bolt G. H. (1987) Metal ion adsorption on heterogeneous surfaces: Adsorption models. J. Colloic Interface Sci. 116, 511-522.
18. Weidler P. G., Schwinn T., and Gaub H. E. (1996) Vicinal faces on synthetic goethite observed by atomic force microscopy. Clays Clay Minerals 44, 437-442.
19. Westall J. C. and Hohl H. (1980) A comparison of electrostatic models for the oxide/solution interface. Adv. Coll. Interface Sci. 12, 265-294.