Molecular dynamics study of Fe(II) adsorption, electron exchange, and mobility at goethite (α-FeOOH) surfaces

Journal of Physical Chemistry C

Volumn 119, Issue 6, 2015, Pages 3111-3123

  Zarzycki, Piotr ^a   Kerisit, Sebastien ^b   Rosso, Kevin M ^b  

^a INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALS; ELECTRON TRANSITIONS; FREE ENERGY; MOLECULAR DYNAMICS; REACTION KINETICS; SPHERES;

ADSORPTION FREE ENERGY; ELECTRON EXCHANGE; ELECTRON MIGRATION; FREE ENERGY SURFACE; INJECTED ELECTRONS; INTERFACIAL ELECTRON TRANSFER; MIGRATION PATHWAY; MOLECULAR SIMULATIONS;

IRON COMPOUNDS;

EID: 84923207744     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp511086r     Document Type: Article

References (71)

1. Cornell, R. M.; Schwertmann, U. The Iron Oxide. Structure, Properties, Reactions, Occurrence and Uses; Wiley: Weinheim, Germany, 2003.
2. Tamura, H.; Goto, K.; Nagayama, M. The Effect of Ferric Hydroxide on the Oxygenation of Ferrous Ions in Neutral Solutions Corros. Sci. 1976, 16, 197-207
3. 2+ Ions by Fe(III)-oxyhydroxides Corros. Sci. 1980, 20, 963-971
4. Pedersen, H. D.; Postma, D.; Jakobsen, R.; Larsen, O. Fast Transformation of Iron Oxyhydroxides by the Catalytic Action of Aqueous Fe(II) Geochim. Cosmochim. Acta 2005, 69, 3967-3977
5. Yanina, S. V.; Rosso, K. M. Linked Reactivity at Mineral-Water Interfaces through Bulk Crystal Conduction Science 2008, 320, 218-222
6. Chun, C. L.; Hozalski, R. M.; Arnold, W. A. Degradation of Drinking Water Disinfection Byproducts by Synthetic Goethite and Magnetite Environ. Sci. Technol. 2005, 39, 8525-8532
7. Cwiertny, D. M.; Hunter, G. J.; Pettibone, J. M.; Scherer, M. M.; Grassian, V. H. Surface Chemistry and Dissolution of α-FeOOH Nanorods and Microrods: Environmental Implications of Size-Dependent Interactions with Oxalate J. Phys. Chem. C 2009, 113, 2175-2186
8. Handler, R. M.; Beard, B. L.; Johnson, C. M.; Scherer, M. M. Atom Exchange between Aqueous Fe(II) and Goethite: An Fe Isotope Tracer Study Environ. Sci. Technol. 2009, 43, 1102-1107
9. Rubasinghege, G.; Kyei, P. K.; Scherer, M. M.; Grassian, V. H. Proton-promoted Dissolution of α-FeOOH Nanorods and Microrods: Size Dependence, Anion Effects (Carbonate and Phosphate), Aggregation and Surface Adsorption J. Colloid Interface Sci. 2012, 385, 15-23
10. Beard, B. L.; Handler, R. M.; Scherer, M. M.; Wu, L.; Czaja, A. D.; Heimann, A.; Johnson, C. M. Iron Isotope Fractionation between Aqueous Ferrous Iron and Goethite Earth Planet. Sci. Lett. 2010, 295, 241-250
11. 2+ Sorption at the Fe Oxide-Water Interface: A Revised Conceptual Framework; American Chemical Society: Washington, DC, 2011; pp 315-343.
12. Handler, R. M.; Frierdich, A. J.; Johnson, C. M.; Rosso, K. M.; Beard, B. L.; Wang, C.; Latta, D. E.; Neumann, A.; Pasakarnis, T.; Premaratne, W. A. P. J. Fe(II)-Catalyzed Recrystallization of Goethite Revisited Environ. Sci. Technol. 2014, 10.1021/es503084u
13. Tronc, E.; Belleville, P.; Jolivet, J.-P.; Livage, J. Transformation of Ferric Hydroxide into Spinel by Iron (II) Adsorption Langmuir 1992, 8, 313-319
14. O'Loughlin, E. J.; Gorski, C. A.; Scherer, M. M.; Boyanov, M. I.; Kemner, K. M. Effects of Oxyanions, Natural Organic Matter, and Bacterial Cell Numbers on the Bioreduction of Lepidocrocite (γ-FeOOH) and the Formation of Secondary Mineralization Products Environ. Sci. Technol. 2010, 44, 4570-4576
15. Latta, D. E.; Bachman, J. E.; Scherer, M. M. Fe Electron Transfer and Atom Exchange in Goethite: Influence of Al-Substitution and Anion Sorption Environ. Sci. Technol. 2012, 46, 10614-10623
16. Frierdich, A. J.; Scherer, M. M.; Bachman, J. E.; Engelhard, M. H.; Rapponotti, B. W.; Catalano, J. G. Inhibition of Trace Element Release During Fe(II)-Activated Recrystallization of Al-, Cr-, and Sn-Substituted Goethite and Hematite Environ. Sci. Technol. 2012, 120906161352001
17. Welch, S. A.; Beard, B. L.; Johnson, C. M.; Braterman, P. S. Kinetic and Equilibrium Fe Isotope Fractionation between Aqueous Fe(II) and Fe(III) Geochim. Cosmochim. Acta 2003, 67, 4231-4250
18. Alexandrov, V.; Rosso, K. M. Electron Transport in Pure and Substituted Iron Oxyhydroxides by Small-Polaron Migration J. Chem. Phys. 2014, 140, 234701
19. Sutin, N. Electron Transfer Reactions in Solution: A Historical Perspective. Adv. Chem. Phys.
20. Rosso, K. M.; Dupuis, M. Electron Transfer in Environmental Systems: a Frontier for Theoretical Chemistry Theor. Chem. Acc. 2005, 116, 124-136
21. 3 J. Chem. Phys. 2005, 122, 144305
22. Zarzycki, P.; Kerisit, S.; Rosso, K. Computational Methods for Intramolecular Electron Transfer in a Ferrous-Ferric Iron Complex J. Colloid Interface Sci. 2011, 361, 293-306
23. Suter, D.; Banwart, S.; Stumm, W. Dissolution of Hydrous Iron (III) Oxides by Reductive Mechanisms Langmuir 1991, 7, 809-813
24. 2+-Catalysed Iron Oxide Recrystallization on Metal Cycling Biochem. Soc. Trans. 2012, 40, 1191-1197
25. Katz, J. E.; Zhang, X.; Attenkofer, K.; Chapman, K. W.; Frandsen, C.; Zarzycki, P.; Rosso, K. M.; Falcone, R. W.; Waychunas, G. A.; Gilbert, B. Electron Small Polarons and Their Mobility in Iron (Oxyhydr)oxide Nanoparticles Science 2012, 337, 1200-1203
26. Rustad, J. R.; Hay, B. P.; Halley, J. W. Molecular Dynamics Simulation of Iron(III) and Its Hydrolysis Products in Aqueous Solution J. Chem. Phys. 1995, 102, 427-431
27. Rustad, J. R.; Rosso, K. M.; Felmy, A. R. Molecular Dynamics Investigation of Ferrous-Ferric Electron Transfer in a Hydrolyzing Aqueous Solution: Calculation of the pH Dependence of the Diabatic Transfer Barrier and the Potential of Mean Force J. Chem. Phys. 2004, 120, 7607-7615
28. Orsetti, S.; Laskov, C.; Haderlein, S. B. Electron Transfer between Iron Minerals and Quinones: Estimating the Reduction Potential of the Fe(II)-Goethite Surface from AQDS Speciation Environ. Sci. Technol. 2013, 47, 14161-14168
29. Cwiertny, D. M.; Handler, R. M.; Schaefer, M. V.; Grassian, V. H.; Scherer, M. M. Interpreting Nanoscale Size-Effects in Aggregated Fe-Oxide Suspensions: Reaction of Fe(II) with Goethite Geochim. Cosmochim. Acta 2009, 72, 1365-1380
30. Mulvaney, P.; Cooper, R.; Grieser, F.; Meisel, D. Charge Trapping in the Reductive Dissolution of Colloidal Suspensions of Iron (III) Oxides Langmuir 1988, 4, 1206-1211
31. Jeon, B.-H.; Dempsey, B. A.; Burgos, W. D.; Royer, R. A. Reactions of Ferrous Iron with Hematite Colloids Surf., A 2001, 191, 41-55
32. Zarzycki, P.; Kerisit, S.; Rosso, K. M. Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride-Electrolyte Interfaces J. Phys. Chem. C 2010, 114, 8905-8916
33. Balzani, V., Ed. Electron Transfer in Chemistry; Wiley: Weinheim, Germany, 2001; Vols. 1-5.
34. Kuznetsov, A. M.; Ulstrup, J. Electron Transfer in Chemistry and Biology; Wiley: Chichester, U.K., 1999.
35. Kerisit, S.; Rosso, K. M. Charge Transfer in FeO: A Combined Molecular-Dynamics and Ab Initio Study J. Chem. Phys. 2005, 123, 224712
36. Kerisit, S.; Rosso, K. M. Computer Simulation of Electron Transfer at Hematite Surfaces Geochim. Cosmochim. Acta 2006, 70, 1888-1903
37. Kerisit, S.; Ilton, E. S.; Parker, S. C. Molecular Dynamics Simulations of Electrolyte Solutions at the (100) Goethite Surface J. Phys. Chem. B 2006, 110, 20491-20501
38. 3) Growth Catalyzed by Fe(II) Environ. Sci. Technol. 2010, 44, 61-67
39. Marcus, R. A.; Sutin, N. Electron Transfers in Chemistry and Biology Biochim. Biophys. Acta 1985, 811, 265-322
40. Marcus, R. A. On the Theory of Intramolecular Energy Transfer Faraday Discuss. Chem. Soc. 1983, 75, 103
41. Marcus, R. A. The Second R. A. Robinson Memorial Lecture. Electron, Proton and Related Transfers Faraday Discuss. Chem. Soc. 1982, 74, 7
42. Marcus, R. A. Chemical and Electrochemical Electron-Transfer Theory Annu. Rev. Phys. Chem. 1964, 15, 155-196
43. Marcus, R. A. Electron Transfer Reactions in Chemistry: Theory and Experiment (Nobel Lecture) Angew. Chem., Int. Ed. 1993, 32, 1111-1121
44. Barbara, P. F.; Meyer, T. J.; Ratner, M. A. Contemporary Issues in Electron Transfer Research J. Phys. Chem. 1996, 100, 13148-13168
45. Kerisit, S.; Zarzycki, P.; Rosso, K. M. Computer Simulation of the Oxidative Adsorption of Ferrous Iron at the Hematite (001)-Water Interface. J. Colloid Interface Sci. 2015, in press
46. Warshel, A.; Hwang, J.-K. Simulation of the Dynamics of Electron Transfer Reactions in Polar Solvents: Semiclassical Trajectories and Dispersed Polaron Approaches J. Chem. Phys. 1986, 84, 4938
47. Hwang, J.-K.; Warshel, A. Microscopic Examination of Free-energy Relationships for Electron Transfer in Polar Solvents J. Am. Chem. Soc. 1987, 109, 715-720
48. King, G.; Warshel, A. Investigation of the Free Energy Functions for Electron Transfer Reactions J. Chem. Phys. 1990, 93, 8682
49. Kuharski, R. A.; Bader, J. S.; Chandler, D.; Sprik, M.; Klein, M. L.; Impey, R. W. Molecular Model for Aqueous Ferrous-Ferric Electron Transfer J. Chem. Phys. 1988, 89, 3248
50. de Leeuw, N. H.; Parker, S. C. Molecular-Dynamics Simulation of MgO Surfaces in Liquid Water using a Shell-Model Potential for Water Phys. Rev. B 1998, 58, 13901-13908
51. Kubicki, J. D.; Paul, K. W.; Sparks, D. L. Periodic Density Functional Theory Calculations of Bulk and the (010) Surface of Goethite Geochem. Trans. 2008, 9, 4
52. Mitchell, P. J.; Fincham, D. Shell Model Simulations by Adiabatic Dynamics J. Phys.: Condens. Matter 1993, 5, 1031-1038
53. 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
54. Parker, S. C.; Cooke, D. J.; Kerisit, S.; Marmier, A. S.; Taylor, S. L.; Taylor, S. N. From HADES to PARADISE-Atomistic Simulation of Defects in Minerals J. Phys.: Condens. Matter 2004, 16, S2735-S2749
55. Rustad, J. R.; Felmy, A. R.; Hay, B. P. 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 1996, 60, 1563-1576
56. Kerisit, S. Water Structure at Hematite-Water Interfaces Geochim. Cosmochim. Acta 2011, 75, 2043-2061
57. Dick, B. G.; Overhauser, A. W. Theory of the Dielectric Constants of Alkali Halide Crystals Phys. Rev. 1958, 112, 90-103
58. Smith, W.; Forester, T. R. DL-POLY 2.0: A General-purpose Parallel Molecular Dynamics Simulation Package J. Mol. Graphics 1996, 14, 136-141
59. Smith, W.; Yong, C. W.; Rodger, P. M. DL-POLY: Application to Molecular Simulation Mol. Simul. 2002, 28, 385-471
60. Richens, D. T. The Chemistry of Aqua Ions; Synthesis, Structure and Reactivity; Wiley: Chichester, U.K., 2014.
61. Kerisit, S.; Parker, S. C. Free Energy of Adsorption of Water and Metal Ions on the 101¯4 Calcite Surface J. Am. Chem. Soc. 2004, 126, 10152-10161
62. Kerisit, S.; Cooke, D. J.; Spagnoli, D.; Parker, S. C. Molecular Dynamics Simulations of the Interactions between Water and Inorganic Solids J. Mater. Chem. 2005, 15, 1454
63. Boily, J.-F. Water Structure and Hydrogen Bonding at Goethite/Water Interfaces: Implications for Proton Affinities J. Phys. Chem. C 2012, 116, 4714-4724
64. Zarzycki, P.; Rosso, K. M. Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial Capacity J. Phys. Chem. C 2010, 114, 10019-10026
65. Jeffrey, G. A., Ed. An Introduction to Hydrogen Bonding; Oxford University Press: New York, 1997.
66. Chipot, C.; Pohorille, A., Eds. Free Energy Calculations. Theory and Applications in Chemistry and Biology; Springer: Berlin and Heidelberg, 2007.
67. Hamelberg, D.; McCammon, J. A. Standard Free Energy of Releasing a Localized Water Molecule from the Binding Pockets of Proteins: Double-Decoupling Method J. Am. Chem. Soc. 2004, 126, 7683-7689
68. Marcus, R. A. On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. I J. Chem. Phys. 1956, 24, 966
69. Marcus, R. A. On the Theory of Electrochemical and Chemical Electron Transfer Processes Can. J. Chem. 1959, 37, 155-163
70. Chukanov, N. V. Infrared Spectra of Mineral Species; Springer: Dordrecht, The Netherlands, 2014.
71. Russell, B.; Payne, M.; Ciacchi, L. Density Functional Theory Study of Fe(II) Adsorption and Oxidation on Goethite Surfaces Phys. Rev. B 2009, 79, 165101