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Volumn 60, Issue 9, 1996, Pages 1563-1576

Molecular statics calculations of proton binding to goethite surfaces: A new approach to estimation of stability constants for multisite surface complexation models

Author keywords

[No Author keywords available]

Indexed keywords

GOETHITE; MOLECULAR STATICS; PROTON BINDING; STABILITY CONSTANT; SURFACE COMPLEXATION;

EID: 0029729638     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/0016-7037(96)00035-X     Document Type: Article
Times cited : (103)

References (40)
  • 1
    • 0022554754 scopus 로고
    • Electron microscopic investigations of iron oxyhydroxides and accompanying phases in lateritic iron-crust pisolites
    • Amouric M., Baronnet A., Nahon D., and Didier P. (1986) Electron microscopic investigations of iron oxyhydroxides and accompanying phases in lateritic iron-crust pisolites. Clays Clay Mineral. 34, 45-52.
    • (1986) Clays Clay Mineral. , vol.34 , pp. 45-52
    • Amouric, M.1    Baronnet, A.2    Nahon, D.3    Didier, P.4
  • 3
    • 16444380855 scopus 로고
    • Calculation of the total energy of charged point defects using the Green's function technique
    • Baraff G. A. and Schluter M. (1984) Calculation of the total energy of charged point defects using the Green's function technique. Phys. Rev. B 30, 1853-1866.
    • (1984) Phys. Rev. B , vol.30 , pp. 1853-1866
    • Baraff, G.A.1    Schluter, M.2
  • 4
    • 0001555313 scopus 로고
    • Effects of surface heterogeneity on ion adsorption by metal oxides and by soils
    • Barrow N. J. (1993) Effects of surface heterogeneity on ion adsorption by metal oxides and by soils. Langmuir 9, 2606-2611.
    • (1993) Langmuir , vol.9 , pp. 2606-2611
    • Barrow, N.J.1
  • 5
    • 0001996824 scopus 로고
    • Exact defect calculations in model substances
    • ed. A. S. Nowick and J. J., Academic Press
    • Bennett C. H. (1975) Exact defect calculations in model substances. In Diffusion in Solids Recent Developments (ed. A. S. Nowick and J. J.), p. 73. Academic Press.
    • (1975) Diffusion in Solids Recent Developments , pp. 73
    • Bennett, C.H.1
  • 7
    • 0001607907 scopus 로고
    • Crystal morphology and the dissolution of goethite
    • Cornell R. M., Posner A. M., and Quirk J. P. (1974) Crystal morphology and the dissolution of goethite. J. Inorg. Nucl. Chem. 36, 1937-1946.
    • (1974) J. Inorg. Nucl. Chem. , vol.36 , pp. 1937-1946
    • Cornell, R.M.1    Posner, A.M.2    Quirk, J.P.3
  • 8
    • 0000209132 scopus 로고
    • Surface complexation modeling in aqueous geochemistry
    • Mineral-Water Interface Geochemistry (ed. M. F. Hochella and A. F. White)
    • 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, pp. 177-260.
    • (1990) Rev. Mineral. , vol.23 , pp. 177-260
    • Davis, J.A.1    Kent, D.B.2
  • 10
    • 4344583378 scopus 로고
    • A polarizable, dissociating molecular dynamics model for liquid water
    • 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.
    • (1993) J. Chem. Phys. , vol.98 , pp. 4110-4119
    • Halley, J.W.1    Rustad, J.R.2    Rahman, A.3
  • 11
    • 0000476195 scopus 로고
    • An Ewald summation method for planar surfaces and interfaces
    • Hautman J. and Klein M. L. (1992) An Ewald summation method for planar surfaces and interfaces. Mol. Phys. 75, 379-395.
    • (1992) Mol. Phys. , vol.75 , pp. 379-395
    • Hautman, J.1    Klein, M.L.2
  • 12
    • 0000193646 scopus 로고
    • Quantitative structure-stability relationship for potassium ion complexation by crown ethers. a molecular mechanics and ab initio study
    • Hay B. P., Rustad J. R., and Hostetler C. J. (1993) Quantitative structure-stability relationship for potassium ion complexation by crown ethers. A molecular mechanics and ab initio study. J. Amer. Chem. Soc. 115, 11,158-11,164.
    • (1993) J. Amer. Chem. Soc. , vol.115 , pp. 11158-11164
    • Hay, B.P.1    Rustad, J.R.2    Hostetler, C.J.3
  • 13
    • 0000149528 scopus 로고
    • In situ x-ray adsorption study of surface complexes: Selenium oxyanions on α-FeOOH
    • Hayes K. F., Roe A. L., Brown G. E. B., Jr., Hodgson K. O., Leckie J. O., and Parks G. A. (1987) In situ x-ray adsorption study of surface complexes: Selenium oxyanions on α-FeOOH, Science 238, 783-786.
    • (1987) Science , vol.238 , pp. 783-786
    • Hayes, K.F.1    Roe, A.L.2    Brown G.E.B., Jr.3    Hodgson, K.O.4    Leckie, J.O.5    Parks, G.A.6
  • 14
    • 45349109478 scopus 로고
    • Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: A new approach. I. Model description and evaluation of intrinsic reaction constants
    • Hiemstra T., Riemsdijk W. H. V., 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. Colloid Interface Sci. 133, 91-104.
    • (1989) J. Colloid Interface Sci. , vol.133 , pp. 91-104
    • Hiemstra, T.1    Riemsdijk, W.H.V.2    Bolt, G.H.3
  • 15
    • 45349110459 scopus 로고
    • Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: A new approach. II. Application to various important (hydr)oxides
    • Hiemstra T., Wit J. C. M. D., and Riemsdijk W. H. V. (1989b) Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: A new approach. II. Application to various important (hydr)oxides. J. Colloid Interface Sci. 133, 105-117.
    • (1989) J. Colloid Interface Sci. , vol.133 , pp. 105-117
    • Hiemstra, T.1    Wit, J.C.M.D.2    Riemsdijk, W.H.V.3
  • 16
    • 0002503784 scopus 로고
    • The surface acidity of hydrous solids
    • ed. M. A. Anderson and A. J. Rubin, Ann Arbor Sci.
    • Huang C. P. (1981) The surface acidity of hydrous solids. In Adsorption of Inorganics at Solid-Liquid Interfaces (ed. M. A. Anderson and A. J. Rubin), pp. 183-217. Ann Arbor Sci.
    • (1981) Adsorption of Inorganics at Solid-Liquid Interfaces , pp. 183-217
    • Huang, C.P.1
  • 17
    • 0028407644 scopus 로고
    • Surface complexation model parameters for goethite (α-FeOOH)
    • Lumsdon D. E. and Evans L. J. (1994) Surface complexation model parameters for goethite (α-FeOOH). J. Colloid Interface Sci. 164, 119-125.
    • (1994) J. Colloid Interface Sci. , vol.164 , pp. 119-125
    • Lumsdon, D.E.1    Evans, L.J.2
  • 19
    • 77956811399 scopus 로고
    • Anion adsorption by soils and soil materials
    • Parfitt R. L. (1978) Anion adsorption by soils and soil materials. Adv. Agron. 30, 1-50.
    • (1978) Adv. Agron. , vol.30 , pp. 1-50
    • Parfitt, R.L.1
  • 20
    • 37049107401 scopus 로고
    • Confirmation of the surface structure of goethite and phosphated goethite
    • Parfitt R. L., Russell J. D., and Farmer V. C. (1975) Confirmation of the surface structure of goethite and phosphated goethite. J. Chem. Soc. Faraday Trans. I 72, 1082-1087.
    • (1975) J. Chem. Soc. Faraday Trans. I , vol.72 , pp. 1082-1087
    • Parfitt, R.L.1    Russell, J.D.2    Farmer, V.C.3
  • 22
    • 0002733661 scopus 로고
    • Ewald methods in molecular dynamics for systems of finite extent in one of three dimensions
    • Rhee Y.-J., Halley J. W., Hautman J., and Rahman A. (1989) Ewald methods in molecular dynamics for systems of finite extent in one of three dimensions. Phys. Rev. B 40, 36-42.
    • (1989) Phys. Rev. B , vol.40 , pp. 36-42
    • Rhee, Y.-J.1    Halley, J.W.2    Hautman, J.3    Rahman, A.4
  • 23
    • 37049091496 scopus 로고
    • Infrared study of surface hydroxyl groups on goethite
    • Rochester C. H. and Topham S. A. (1978) Infrared study of surface hydroxyl groups on goethite. J. Chem. Soc. Faraday Trans. I 75, 591-602.
    • (1978) J. Chem. Soc. Faraday Trans. I , vol.75 , pp. 591-602
    • Rochester, C.H.1    Topham, S.A.2
  • 24
    • 0001415585 scopus 로고
    • Surface structures of gibbsite, goethite, and phosphated goethite
    • Russell J. D., Parfitt R. L., Fraser A. R., and Farmer V. C. (1974) Surface structures of gibbsite, goethite, and phosphated goethite. Nature 248, 220-221.
    • (1974) Nature , vol.248 , pp. 220-221
    • Russell, J.D.1    Parfitt, R.L.2    Fraser, A.R.3    Farmer, V.C.4
  • 26
    • 0028862588 scopus 로고
    • A molecular dynamics study of solvated orthosilicic acid and orthosilicate anion using parametrized potentials
    • Rustad J. R. and Hay B. P. (1995) A molecular dynamics study of solvated orthosilicic acid and orthosilicate anion using parametrized potentials. Geochim. Cosmochim. Acta. 59, 1251-1257.
    • (1995) Geochim. Cosmochim. Acta , vol.59 , pp. 1251-1257
    • Rustad, J.R.1    Hay, B.P.2
  • 27
    • 36448999671 scopus 로고
    • Molecular dynamics simulation of iron (III) and its hydrolysis products in aqueous solution
    • Rustad J. R., Hay B. P., and Halley J. W. (1995) Molecular dynamics simulation of iron (III) and its hydrolysis products in aqueous solution. J. Chem. Phys. 102, 427-431.
    • (1995) J. Chem. Phys. , vol.102 , pp. 427-431
    • Rustad, J.R.1    Hay, B.P.2    Halley, J.W.3
  • 28
    • 0029729407 scopus 로고    scopus 로고
    • Molecular statics calculations for iron oxide and oxyhydroxide minerals: Toward a flexible model of the reaction mineral-water interface
    • Rustad J. R., Felmy A. R., and Hay B. P. (1996) Molecular statics calculations for iron oxide and oxyhydroxide minerals: Toward a flexible model of the reaction mineral-water interface. Geochim. Cosmochim. Acta 60, 1553-1562 (this issue).
    • (1996) Geochim. Cosmochim. Acta , vol.60 , Issue.THIS ISSUE , pp. 1553-1562
    • Rustad, J.R.1    Felmy, A.R.2    Hay, B.P.3
  • 30
    • 0021283336 scopus 로고
    • The influence of aluminium on iron oxides: IX. Dissolution of Al-goethites in 6 M HCl
    • Schertmann U. (1984) The influence of aluminium on iron oxides: IX. Dissolution of Al-goethites in 6 M HCl. Clay Mineral. 19, 9-19.
    • (1984) Clay Mineral. , vol.19 , pp. 9-19
    • Schertmann, U.1
  • 32
    • 0021069495 scopus 로고
    • Botryoidal goethite: A transmission electron microscope study
    • Smith K. L. and Eggleton R. A. (1983) Botryoidal goethite: A transmission electron microscope study. Clays Clay Mineral. 31, 392-396.
    • (1983) Clays Clay Mineral. , vol.31 , pp. 392-396
    • Smith, K.L.1    Eggleton, R.A.2
  • 35
    • 0027846678 scopus 로고
    • Physical surface-complexation models for sorption at the mineral-water interface
    • Sverjensky D. A. (1993) Physical surface-complexation models for sorption at the mineral-water interface. Nature 364, 776-780.
    • (1993) Nature , vol.364 , pp. 776-780
    • Sverjensky, D.A.1
  • 36
    • 0028564265 scopus 로고
    • Zero-point-of-charge prediction from crystal chemistry and solvation theory
    • Sverjensky D. A. (1994) Zero-point-of-charge prediction from crystal chemistry and solvation theory. Geochim. Cosmochim. Acta 58, 3123-3129.
    • (1994) Geochim. Cosmochim. Acta , vol.58 , pp. 3123-3129
    • Sverjensky, D.A.1
  • 37
    • 0025571612 scopus 로고
    • Phosphate adsorption and desorption by goethites differing in crystal morphology
    • Torrent J., Barron V., and Schwertmann U. (1990). Phosphate adsorption and desorption by goethites differing in crystal morphology. Soil Sci. Amer. J. 54, 1007-1012.
    • (1990) Soil Sci. Amer. J. , vol.54 , pp. 1007-1012
    • Torrent, J.1    Barron, V.2    Schwertmann, U.3
  • 38
    • 0028262578 scopus 로고
    • Complexation of carbonate species at the goethite surface: Implications for the adsorption of metal ions in natural waters
    • Van Geen A., Robertson A. P., and Leckie J. O. (1994) Complexation of carbonate species at the goethite surface: Implications for the adsorption of metal ions in natural waters. Geochim. Cosmochim. Acta 58, 2073-2086.
    • (1994) Geochim. Cosmochim. Acta , vol.58 , pp. 2073-2086
    • Van Geen, A.1    Robertson, A.P.2    Leckie, J.O.3


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