A disordered nanoparticle model for 6-line ferrihydrite

American Mineralogist

Volumn 98, Issue 8-9, 2013, Pages 1465-1476

  Gilbert, Benjamin ^a   Erbs, Jasmine J ^b   Penn, R Lee ^b   Petkov, Valeri ^c   Spagnoli, Dino ^d   Waychunas, Glenn A ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b University of Minnesota   (United States)

^c CENTRAL MICHIGAN UNIVERSITY   (United States)

^d UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

Author keywords

Nanoparticle structure; Pair distribution function; Reverse Monte Carlo; Total X ray scattering

Indexed keywords

DISTRIBUTION FUNCTIONS; HEMATITE; IRON METALLOGRAPHY; MONTE CARLO METHODS; NANOCRYSTALLINE MATERIALS; NANOCRYSTALS; NANOPARTICLES; PROTONATION; X RAY ABSORPTION SPECTROSCOPY; X RAY SCATTERING;

ALTERNATIVE CONFIGURATIONS; EFFECTIVE APPROACHES; NANOPARTICLE STRUCTURES; PAIR DISTRIBUTION FUNCTIONS; REVERSE MONTE CARLO; REVERSE MONTE CARLO APPROACHES; STOICHIOMETRIC RATIO; STRUCTURAL DESCRIPTIONS;

TOPOLOGY;

DEFECT; FERRIHYDRITE; GOETHITE; IRON OXIDE; MODELING; MONTE CARLO ANALYSIS; NANOTECHNOLOGY; X-RAY SPECTROSCOPY;

EID: 84882800060     PISSN: 0003004X     EISSN: 19453027     Source Type: Journal    
DOI: 10.2138/am.2013.4421     Document Type: Article

References (84)

1. Barrón, V., Torrent, J., and De Grave, E. (2003) Hydromaghemite, an intermediate in the hydrothermal transformation of 2-line ferrihydrite into hematite. American Mineralogist, 88, 1679-1688.
2. Bates, S., Zografi, G., Engers, D., Morris, K., Crowley, K., and Newman, A. (2006) Analysis of amorphous and nanocrystalline solids from their X-ray diffraction patterns. Pharmaceutical Research, 23, 2333-2349.
3. Bedford, N., Dablemont, C., Viau, G., Chupas, P., and Petkov, V. (2007) 3-D structure of nanosized catalysts by high-energy X-ray diffraction and reverse Monte Carlo simulations: Study of Ru. Journal of Physical Chemistry C, 111, 18214-18219.
4. Bennett, T.D., Goodwin, A.L., Dove, M.T., Keen, D.A., Tucker, M.G., Barney, E.R., Soper, A.K., Bithell, E.G., Tan, J.-C., and Cheetham, A.K. (2010) Structure and properties of an amorphous metal-organic framework. Physical Review Letters, 104, 115503.
5. 3. Physical Review Letters, 77, 715-718.
6. Billinge, S.J.L., and Levin, I. (2007) The problem with determining atomic structure at the nanoscale. Science, 316, 561-565.
7. Bonneville, S., Van Cappellen, P., and Behrends, T. (2004) Microbial reduction of iron(III) oxyhydroxides: effects of mineral solubility and availability. Chemical Geology, 212, 255-268.
8. Brese, N.E., and O'Keeffe, M. (1991) Bond-valence parameters for solids. Acta Crystallographica, B47, 192-197.
9. Brown, I.D., and Altermatt, D. (1985) Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure database. Acta Crystallographica, B41, 244-247.
10. Childs, C.W. (1992) Ferrihydrite - a review of structure, properties and occurrence in relation to soils. Zeitschrift für Pflanzenernahrung und Bodenkunde, 155, 441-448.
11. Chupas, P.J., Chapman, K.W., and Lee, P.L. (2007) Applications of an amorphous silicon-based area detector for high-resolution, high-sensitivity and fast time-resolved pair distribution function measurements. Journal of Applied Crystallography, 40, 463-470.
12. Cismasu, A.C., Michel, F.M., Stebbins, J.F., Levard, C., and Brown, G.E. (2012) Properties of impurity-bearing ferrihydrite I. Effects of Al content and precipitation rate on the structure of 2-line ferrihydrite. Geochimica et Cosmochimica Acta, 92, 275-291.
13. Cornell, R.M., and Schwertmann, U. (2003) The Iron Oxides: Structure, properties, reactions, occurrences and uses. Wiley VCH, Weinheim.
14. Cowley, J.M., Janney, D.E., Gerkin, R.C., and Buseck, P.R. (2000) The structure of ferritin cores determined by electron nanodiffraction. Journal of Structural Biology, 131, 210-216.
15. Dove, M.T., Tucker, M.G., and Keen, D.A. (2002) Neutron total scattering method: simultaneous determination of long-range and short-range order in disordered materials. European Journal of Mineralogy, 14, 331-348.
16. Drits, V.A., Sakharov, B.A., Salyn, A.L., and Manceau, A. (1993) Structural model for ferrihydrite. Clay Minerals, 28, 185-207.
17. Dzombak, D.A., and Morel, F.M.M. (1990) Surface Complexation Modeling: Hydrous ferric oxide. Wiley, New York.
18. Erbs, J.J., Gilbert, B., and Penn, R.L. (2008) Influence of size on reductive dissolution of six-line ferrihydrite. Journal of Physical Chemistry B, 112, 12127-12133.
19. Farrow, C.L., Juhas, P., Liu, J.W., Bryndin, D., Bozin, E.S., Bloch, J., Proffen, T., and Billinge, S.J.L. (2007) PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals. Journal of Physics-Condensed Matter, 19, 335219.
20. Fuller, C.C., Davis, J.A., and Waychunas, G.A. (1993) Surface-chemistry of ferrihydrite. 2. Kinetics of arsenate adsorption and coprecipitation. Geochimica et Cosmochimica Acta, 57, 2271-2282.
21. Gilbert, B., Frandsen, C., Maxey, E., and Sherman, D. (2009) Band-gap measurements of bulk and nanoscale hematite by soft X-ray spectroscopy. Physical Review B, 79, 035108.
22. Gilbert, B. (2008) Finite size effects on the real-space pair distribution function of nanoparticles. Journal of Applied Crystallography, 41, 554-562.
23. - (2009) The crystal chemistry of ferrihydrite. Oral presentation at the M.R.S. Spring Meeting, San Francisco.
24. Gilbert, B., Huang, F., Zhang, H., Waychunas, G.A., and Banfield, J.F (2004) Nanoparticles: strained and stiff. Science, 305, 651-654.
25. Goodwin, A.L., Michel, F.M., Phillips, B.L., Keen, D.A., Dove, M.T., and Reeder, R.J. (2010) Nanoporous structure and medium-range order in synthetic amorphous calcium carbonate. Chemistry of Materials, 22, 3197-3205.
26. 3. Journal of Solid State Chemistry, 49, 325-333.
27. Guinier, A. (1967) X-ray diffraction in crystals, imperfect crystals and amorphous bodies. W.H. Freeman & Co., San Francisco.
28. Guyodo, Y, Mostrom, A., Penn, R.L., and Banerjee, S.K. (2003) From nanodots to nanorods: Oriented aggregation and magnetic evolution of nanocrystalline goethite. Geophysical Research Letters, 30, 1512.
29. Guyodo, Y., Sainctavit, P., Arrio, M.-A., Carvallo, C., Penn, R.L., Erbs, J.J., Forsberg, B.S., Morin, G., Maillot, F., Lagroix, F., Bonville, P., Wilhelm, F., and Rogalev, A. (2012) X-ray magnetic circular dichroism provides strong evidence for tetrahedral iron in ferrihydrite. Geochemistry Geophysics Geosystems, 13, 1-9.
30. Hammersley, A.P. (1997) FIT2D: An Introduction and Overview, ESRF Internal Report, ESRF97HA02T.
31. Harrington, R., Hausner, D.B., Xu, W., Bhandari, N., Michel, F.M., Brown, G.E. Jr., Strongin, D.R., and Parise, J.B. (2011) Neutron pair distribution function study of two-line ferrihydrite. Environmental Science & Technology, 45, 9883-9890.
32. Harrington, R., Neder, R.B., and Parise, J.B. (2012) The nature of X-ray scattering from geo-nanoparticles: Practical considerations of the use of the Debye equation and the pair distribution function for structure analysis. Chemical Geology, 329, 3-9.
33. Head-Gordon, T., and Hura, G. (2002) Water structure from scattering experiments and simulation. Chemical Reviews, 102, 2652-2670.
34. Hiemstra, T. (2013) Surface and mineral structure of ferrihydrite. Geochimica et Cosmochimica Acta, 105, 316-325.
35. Hiemstra, T., and Van Riemsdijk, W.H. (2009) A surface structural model for ferrihydrite I: Sites related to primary charge, molar mass, and mass density. Geochimica et Cosmochimica Acta, 73, 4423-4436.
36. Hochella, M.F., Kasama, T., Putnis, A., Putnis, C.V., and Moore, J.N. (2005) Environmentally important, poorly crystalline Fe/Mn hydrous oxides: Ferrihydrite and a possibly new vernadite-like mineral from the Clark Fork River Superfund Complex. American Mineralogist, 90, 718-724.
37. Janney, D.E., Cowley, J.M., and Buseck, P.R. (2001) Structure of synthetic 6-line ferrihydrite by electron nanodiffraction. American Mineralogist, 86, 327-335.
38. Jansen, E., Kyek, A., Schäfer, W., and Schwertmann, U. (2002) The structure of six-line ferrihydrite. Applied Physics A, 74, S1004-21006.
39. Jickells, T.D., An, Z.S., Andersen, K.K., Baker, A.R., Bergametti, G., Brooks, N., Cao, J.J., Boyd, P.W., Duce, R.A., Hunter, K.A., and others. (2005) Global iron connections between desert dust, ocean biogeochemistry, and climate. Science, 308, 67-71.
40. Jolivet, J.P., Tronc, E., and Chaneac, C. (2006) Iron oxides: From molecular clusters to solid. A nice example of chemical versatility. Comptes Rendus Geoscience, 338, 488-497.
41. Katz, J.E., Zhang, X., Attenkofer, K., Chapman, K.W., Frandsen, C., Zarzycki, P., Rosso, K.M., Falcone, R.W., Waychunas, G.A., and Gilbert, B. (2012) Electron small polarons and their mobility in iron (oxyhydr)oxide nanoparticles. Science, 337, 1200-1203.
42. Keen, D.A. (1998) Reverse Monte Carlo refinement of disordered silica phases. In M.F. Thorpe and S.J.L. Billinge, Eds., Local Structure from Diffraction, p. 101-109. Plenum, New York.
43. - (2001) A comparison of various commonly used correlation functions for describing total scattering. Journal of Applied Crystallography, 34, 172-177.
44. Keen, D.A., and McGreevy, R.L. (1990) Structural modelling of glasses using reverse Monte Carlo simulation. Nature, 344, 423-425.
45. Liu, G., Debnath, S., Paul, K.W., Han, W.Q., Hausner, D.B., Hosein, H.A., Michel, F.M., Parise, J.B., Sparks, D.L., and Strongin, D.R. (2006) Characterization and surface reactivity of ferrihydrite nanoparticles assembled in ferritin. Langmuir, 22, 9313-9321.
46. 2(001). Surface Science, 397, 237-250.
47. Maillot, F., Morin, G., Wang, Y., Bonnin, D., Ildefonse, P., Chaneac, C., and Calas, G. (2011) New insight into the structure of nanocrystalline ferrihydrite: EXAFS evidence for tetrahedrally coordinated iron(III). Geochimica et Cosmochimica Acta, 75, 2708-2720.
48. 3). American Mineralogist, 88, 855-859.
49. Manceau, A. (2009) Evaluation of the structural model for ferrihydrite derived from real-space modelling of high-energy X-ray diffraction data. Clay Minerals, 44, 19-34.
50. - (2010) PDF analysis of ferrihydrite and the violation of Pauling's Principia. Clay Minerals, 45, 225-228.
51. - (2011) Critical evaluation of the revised akdalaite model for ferrihydrite. American Mineralogist, 96, 521-533.
52. Marchand, P., and Rancourt, D.G. (2009) General model for the aqueous precipitation of rough-surface nanocrystals and application to ferrihydrite genesis. American Mineralogist, 94, 1428-1439.
53. Masedeh, A.S., Bozin, E.S., Farrow, C.L., Paglia, G., Juhas, P., and Billinge, S.J.L. (2007) Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis. Physical Review B, 76, 115413.
54. Michel, F.M., Barron, V., Torrent, J., Morales, M.P., Serna, C.J., Boily, J.F., Liu, Q.S., Ambrosini, A., Cismasu, A.C., and Brown, G.E. (2010) Ordered ferrimagnetic form of ferrihydrite reveals links among structure, composition, and magnetism. Proceedings of the National Academy of Sciences, 107, 2787-2792.
55. Michel, F.M., Ehm, L., Antao, S.M., Lee, P.L., Chupas, P.J., Liu, G., Strongin, D.R., Schoonen, M.A.A., Phillips, B.L., and Parise, J.B. (2007) The structure of ferrihydrite, a nanocrystalline material. Science, 316, 1726-1729.
56. Navrotsky, A., Mazeina, L., and Majzlan, J. (2008) Size-driven structural and thermodynamic complexity in iron oxides. Science, 319, 1635-1638.
57. Norberg, S.T., Tucker, M.G., and Hull, S. (2009) Bond valence sum: a new soft chemical constraint for RMC profile. Journal of Applied Crystallography, 42, 179-184.
58. Norberg, S.T., Ahmed, I., Hull, S., Marrocchelli, D., and Madden, P.A. (2009) Local structure and ionic conductivity in the Zr(2)Y(2)O(7)-Y(3)NbO(7) system. Journal of Physics: Condensed Matter, 21, 215401.
59. Page, K., Hood, T.C., Proffen, T., and Neder, R.B. (2011) Building and refining complete nanoparticle structures with total scattering data. Journal of Applied Crystallography, 44, 327-336.
60. 3. Chemistry of Materials, 18, 3242-3248.
61. Peak, D., and Regier, T. (2012) Direct observation of tetrahedrally coordinated Fe(III) in ferrihydrite. Environmental Science & Technology, 46, 3163-3168.
62. Pedersen, H.D., Postma, D., Jakobsen, R., and Larsen, O. (2005) Fast transformation of iron oxyhydroxides by the catalytic action of aqueous Fe(II). Geochimica et Cosmochimica Acta, 69, 3967-3977.
63. Penn, R.L., Erbs, J.J., and Gulliver, D.M. (2006) Controlled growth of alpha-FeOOH nanorods by exploiting-oriented aggregation. Journal of Crystal Growth, 293, 1-4.
64. Petkov, V. (1989) RAD, a program for analysis of X-ray diffraction data from amorphous materials for personal computers. Journal of Applied Crystallography, 22, 387-389.
65. 5 nanotubes. Physical Review B, 69, 85410.
66. Pinney, N., Kubicki, J.D., Middlemiss, D.S., Grey, C.P., and Morgan, D. (2009) Density functional theory study of ferrihydrite and related Fe-oxyhydroxides. Chemistry of Materials, 21, 5742-5752.
67. 3). Journal of Electron Spectroscopy and Related Phenomena, 144-147, 719-722.
68. Proffen, T., and Billinge, S.J.L. (1999) PDFFIT, a program for full profile structural refinement of the atomic pair distribution function. Journal of Applied Crystallography, 32, 572-575.
69. Proffen, T., and Neder, R.B. (1997) DISCUS: A program for diffuse scattering and defect-structure simulation. Journal of Applied Crystallography, 30, 171-175.
70. Rancourt, D.G., and Meunier, J.F. (2008) Constraints on structural models of ferrihydrite as a nanocrystalline material. American Mineralogist, 93, 1412-1417.
71. 4 ions. 1. Fe K-edge EXAFS study. Langmuir, 12, 6701-6707.
72. 4. Journal of the American Chemical Society, 131, 11450-11457.
73. Spagnoli, D., Gilbert, B., Waychunas, G.A., and Banfield, J.F. (2009) Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles. Geochimica et Cosmochimica Acta, 73, 4023-4033.
74. Stumm, W., and Sulzberger, B. (1992) The cycling of iron in natural environments: Considerations based on laboratory studies of heterogeneous redox processes. Geochimica et Cosmochimica Acta, 56, 3233-3257.
75. Toby, B.H., and Egami, T. (1992) Accuracy of pair distribution function analysis applied to crystalline and non-crystalline materials. Acta Crystallographica, A48, 336-346.
76. Tronc, E., Belleville, P., Jolivet, J.P., and Livage, J. (1992) Transformation of ferric hydroxide into spinel by Fe(II) adsorption. Langmuir, 8, 313-319.
77. Tucker, M.G., Dove, M.T., and Keen, D.A. (2001) Application of the reverse Monte Carlo method to crystalline materials. Journal of Applied Crystallography, 34, 630-638.
78. 8: Mechanisms, rigid unit modes, and neutron total scattering. Physical Review Letters, 95, 255501.
79. van der Zee, C., Roberts, D., Rancourt, D.G., and Slomp, C.P. (2003) Nanogoethite is the dominant reactive oxyhydroxide phase in lake and marine sediments. Geology, 31, 993-996.
80. Waychunas, G.A., Kim, C.S., and Banfield, J.F. (2005) Nanoparticulate iron oxide minerals in soils and sediments: unique properties and contaminant scavenging mechanisms. Journal of Nanoparticle Research, 7, 409-433.
81. Wright, A.C. (1988) Neutron and X-ray amorphography. Journal of Non-Crystalline Solids, 106, 1-16.
82. Xu, W., Hausner, D.B., Harrington, R., Lee, P.L., Strongin, D.R., and Parise, J.B. (2011) Structural water in ferrihydrite and constraints this provides on possible structure models. American Mineralogist, 96, 513-520.
83. 2. Physical Review B, 78, 214106.
84. Zhu, M., Legg, B., Zhang, H., Gilbert, B., Ren, Y., Banfield, J.F., and Waychunas, G.A. (2012) Early stage formation of iron oxyhydroxides during neutralization of simulated acid mine drainage solutions. Environmental Science & Technology, 46, 8140-7.