Insights into the mechanism of Fe(II) adsorption and oxidation at Fe-clay mineral surfaces from first-principles calculations

Journal of Physical Chemistry C

Volumn 117, Issue 44, 2013, Pages 22880-22886

  Alexandrov, Vitaly ^a   Rosso, Kevin M ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOGEOCHEMICAL CYCLING; ENVIRONMENTAL PROCESS; FIRST-PRINCIPLES CALCULATION; HETEROGENEOUS REACTIONS; INTERFACIAL REACTIVITY; IRON-BEARING MINERALS; PROTON COUPLED ELECTRON TRANSFERS; SURFACE COMPLEXATION;

ACTIVATION ENERGY; ADSORPTION; CALCULATIONS; CLAY MINERALS; ELECTRON TRANSITIONS;

IRON COMPOUNDS;

EID: 84889804467     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4073125     Document Type: Article

References (57)

1. Stucki, J. W. Properties and Behavior of Iron in Clay Minerals. In Handbook of Clay Science; Bergaya, F.; Theng, B. J. K.; Lagaly, G., Eds.; Elsevier: Amsterdam, The Netherlands, 2006; pp 423-476.
2. Hering, J. G.; Stumm, W. Oxidative and Reductive Dissolution of Minerals. In Mineral-Water Interface Geochemistry; Hochella, M. F. J., White, A. F., Eds.; Reviews in Minerology; American Minerological Society: Washington, D.C., 1990. Vol. 23, pp 427-465.
3. Lovley, D. R. Microbial Fe(III) Reduction in Subsurface Environments FEMS Microbiol. Rev. 1997, 20, 305-315
4. Kostka, J. E.; Wu, J.; Nealson, K. H.; Stucki, J. W. The Impact of Structural Fe(III) Reduction by Bacteria on the Surface Chemistry of Smectite Clay Minerals Geochim. Cosmochim. Acta 1999, 63, 3705-3713
5. Kostka, J. E.; Haefele, E.; Viehweger, R.; Stucki, J. W. Respiration and Dissolution of Fe(III) Containing Clay Minerals by Bacteria Environ. Sci. Technol. 1999, 33, 3127-3133
6. Komadel, P.; Madejová, J.; Stucki, J. W. Structural Fe(III) Reduction in Smectites Appl. Clay Sci. 2006, 34, 88-94
7. Pentrakova, L.; Su, K.; Pentrak, M.; Stucki, J. W. A Review of Microbial Redox Interactions with Structural Fe in Clay Minerals Clay Miner. 2013, 48, 543-560
8. Hofstetter, T. B.; Schwarzenbach, R. P.; Haderlein, S. Reactivity of Fe(II) Species Associated with Clay Minerals Environ. Sci. Technol. 2003, 37, 519-528
9. Hofstetter, T. B.; Neumann, A.; Schwarzenbach, R. P. Reduction of Nitroaromatic Compounds by Fe(II) Species Associated with Iron-Rich Smectites Environ. Sci. Technol. 2006, 40, 235-242
10. Peretyazhko, T.; Zachara, J. M.; Heald, S. M.; Jeon, B.-H.; Kukkadapu, R. K.; Liu, C.; Moore, D.; Resch, C. T. Heterogeneous Reduction of Tc(VII) by Fe(II) at the Solid-Water Interface Geochim. Cosmochim. Acta 2008, 72, 1521-1539
11. Jaisi, D. P.; Dong, H. L.; Plymale, A. E.; Fredrickson, J. K.; Zachara, J. M.; Heald, S. M.; Liu, C. X. Reduction and Long-Term Immobilization of Technetium by Fe(II) Associated with Clay Mineral Nontronite Chem. Geol. 2009, 264, 127-138
12. Yang, J.; Kukkadapu, R. K.; Dong, H. L.; Shelobolina, E. S.; Zhang, J.; Kim, J. Effects of Redox Cycling of Iron in Nontronite on Reduction of Technetium Chem. Geol. 2012, 291, 206-216
13. Ilton, E. S.; Haiduc, A.; Moses, C. O.; Heald, S. M.; Elbert, D. C.; Weblen, D. R. Heterogeneous Reduction of Uranyl by Micas: Crystal Chemical and Solution Controls Geochim. Cosmochim. Acta 2004, 68, 2417-2435
14. Zhang, G. X.; Senko, J. M.; Kelly, S. D.; Tan, H.; Kemner, K. M.; Burgos, W. D. Microbial Reduction of Fe(III)-Rich Nontronite and Uranium(VI) Geochim. Cosmochim. Acta 2009, 73, 3523-3538
15. Lear, P. R.; Stucki, J. W. Intervalence Electron-Transfer and Magnetic Exchange in Reduced Nontronite Clays Clay Miner. 1987, 35, 373-378
16. Komadel, P.; Lear, P. R.; Stucki, J. W. Reduction and Reoxidation of Nontronite: Extent of Reduction and Reaction Rates Clays Clay Miner. 1990, 38, 203-208
17. Ribeiro, F. R.; Fabris, J. D.; Kostka, J. E.; Komadel, P.; Stucki, J. W. Comparisons of Structural Iron Reduction in Smectites by Bacteria and Dithionite: II. A Variable-Temperature Mossbauer Spectroscopic Study of Garfield Nontronite Pure Appl. Chem. 2009, 81, 1499-1509
18. Neumann, A.; Olson, T. L.; Scherer, M. M. Spectroscopic Evidence for Fe(II)-Fe(III) Electron Transfer at Clay Mineral Edge and Basal Sites Environ. Sci. Technol. 2013, 47, 6969-6977
19. Manceau, A.; Lanson, B.; Drits, V. A.; Chateigner, D.; Gates, W. P.; Wu, J.; Huo, D.; Stucki, J. W. Oxidation-Reduction Mechanism of Iron in Dioctahedral Smectites: I. Crystal Chemistry of Oxidized Reference Nontronites Am. Mineral. 2000, 85, 133-152
20. Manceau, A.; Lanson, B.; Drits, V. A.; Chateigner, D.; Gates, W. P.; Wu, J.; Huo, D.; Stucki, J. W. Oxidation-Reduction Mechanism of Iron in Dioctahedral Smectites: I. Crystal Chemistry of Reduced Garfield Nontronite Am. Mineral. 2000, 85, 153-172
21. Fialips, C. I.; Huo, D.; Yan, L. B.; Wu, J.; Stucki, J. W. Infrared Study of Reduced and Reduced-Reoxidized Ferruginous Smectite Clays Clay Miner. 2002, 50, 455-469
22. Neumann, A.; Petit, S.; Hofstetter, T. B. Evaluation of Redox-Active Iron Sites in Smectites Using Middle and Near Infrared Spectroscopy Geochim. Cosmochim. Acta 2011, 75, 2336-2355
23. Ilton, E. S.; Heald, S. M.; Smith, S. C.; Elbert, D.; Liu, C. X. Reduction of Uranyl in the Interlayer Region of Low Iron Micas Under Anoxic and Aerobic Conditions Environ. Sci. Technol. 2006, 40, 5003-5009
24. Ilton, E. S.; Moses, C. O.; Veblen, D. R. Using X-ray Photoelectron Spectroscopy to Discriminate Among Different Sorption Sites of Micas: With Implications for Heterogeneous Reduction of Chromate at the Mica-Water Interface Geochim. Cosmochim. Acta 2000, 64, 1437-1450
25. Ilton, E. S.; Veblen, D. R. Chromium Sorption by Phlogopite and Biotite in Acidic Solutions at 25-Degrees-C: Insights from X-ray Photoelectron Spectroscopy and Electron Microscopy Geochim. Cosmochim. Acta 1994, 58, 2777-2788
26. Kerisit, S.; Rosso, K. M. Charge Transfer in FeO: A Combined Molecular-Dynamics and ab Initio Study J. Chem. Phys. 2005, 123, 224712-224721
27. 3 J. Chem. Phys. 2005, 122, 144305-144314
28. Kerisit, S.; Rosso, K. M. Computer Simulation of Electron Transfer at Hematite Surfaces Geochim. Cosmochim. Acta 2006, 70, 1888-1903
29. II/III Electron Transfer in the Octahedral Sheet J. Chem. Phys. 2003, 119, 9207-9218
30. Rosso, K. M.; Ilton, E. S. Effects of Compositional Defects on Small Polaron Hopping in Micas J. Chem. Phys. 2005, 122, 244709-244717
31. Geatches, D. L.; Clark, S. J.; Greenwell, H. C. Iron Reduction in Nontronite-Type Clay Minerals: Modelling a Complex System Geochim. Cosmochim. Acta 2012, 81, 13-27
32. Alexandrov, V.; Neumann, A.; Scherer, M. M.; Rosso, K. M. Electron Exchange and Conduction in Nontronite from First-Principles J. Phys. Chem. C 2013, 117, 2032-2040
33. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
34. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B 1998, 57, 1505-1509
35. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
36. Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics for Liquid-Metals Phys. Rev. B 1993, 47, 558-561
37. Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1994, 49, 14251-14269
38. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
39. 4 Phys. Rev. Lett. 2004, 93, 146404-146407
40. 4(001): Adsorbate Induced Charge and Orbital Order Phys. Rev. Lett. 2009, 103, 176102-176105
41. Schaefer, M. V.; Gorski, C. A.; Scherer, M. M. Spectroscopic Evidence for Interfacial Fe(II)-Fe(III) Electron Transfer in a Clay Mineral Environ. Sci. Technol. 2011, 45, 540-545
42. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. NWChem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations Comput. Phys. Commun. 2010, 181, 1477-1489
43. Austin, I. G.; Mott, N. F. Polarons in Crystalline and Non-Crystalline Materials Adv. Phys. 1969, 18, 41
44. Hirsch, L. M.; Shankland, T. J.; Duba, A. G. Electrical Conduction and Polaron Mobility in Fe-Bearing Olivine Geophys. J. Int. 1993, 114, 36-44
45. 3) Basal Planes J. Chem. Phys. 2003, 118, 6455-6466
46. Rancourt, D. G.; Christie, I. A. D.; Lamarche, G.; Swainson, I.; Flandrois, S. Magnetism of Synthetic and Natural Annite Mica: Ground-State and Nature of Excitations in an Exchange-Wise 2-Dimensional Easy-Plane Ferromagnet with Disorder J. Magn. Magn. Mater. 1994, 138, 31-44
47. Momma, K.; Izumi, F. VESTA: A Three-Dimensional Visualization System for Electronic and Structural Analysis J. Appl. Crystallogr. 2008, 41, 653-658
48. White, G. N.; Zelazny, L. W. Analysis and Implications of the Edge Structure of Dioctahedral Phyllosilicates Clays Clay Miner. 1988, 36, 141-146
49. Bickmore, B. R.; Rosso, K. M.; Nagy, K. L.; Cygan, R. T.; Tadanier, C. J. Ab Initio Determination of Edge Surface Structures for Dioctahedral 2:1 Phyllosilicates: Implications for Acid-Base Reactivity Clays Clay Miner. 2003, 51, 359-371
50. Kremleva, A.; Martorell, B.; Krueger, S.; Roesch, N. Uranyl Adsorption on Solvated Edge Surfaces of Pyrophyllite: A DFT Model Study Phys. Chem. Chem. Phys. 2012, 14, 5815-5823
51. Churakov, S. V. Ab Initio Study of Sorption on Pyrophyllite: Structure and Acidity of the Edge Sites J. Phys. Chem. B 2006, 110, 4135-4146
52. Russell, B.; Payne, M.; Ciacchi, L. C. Density Functional Theory Study of Fe(II) Adsorption and Oxidation on Goethite Surfaces Phys. Rev. B 2009, 79, 165101-165114
53. Martorell, B.; Kremleva, A.; Krueger, S.; Roesch, N. Density Functional Model Study of Uranyl Adsorption on the Solvated (001) Surface of Kaolinite J. Phys. Chem. C 2010, 114, 13287-13294
54. Kowal-Fouchard, A.; Drot, R.; Simoni, E.; Erhardt, J. J. Use of Spectroscopic Techniques for Uranium (VI)/Montmorillonite Interaction Modeling Environ. Sci. Technol. 2004, 38, 1399-1407
55. Bickmore, B. R.; Bosbach, D.; Hochella, M. F.; Charlet, L.; Rufe, E. In Situ Atomic Force Microscopy Study of Hectorite and Nontronite Dissolution: Implications for Phyllosilicate Edge Surface Structures and Dissolution Mechanisms Am. Mineral. 2001, 86, 411-423
56. Tournassat, C.; Greneche, J. M.; Tisserand, D.; Charlet, L. The Titration of Clay Minerals I. Discontinuous Backtitration Technique Combined with CEC Measurements J. Colloid Interface Sci. 2004, 273, 224-233
57. Tournassat, C.; Ferrage, E.; Poinsignon, C.; Charlet, L. The Titration of Clay Minerals II. Structure-Based Model and Implications for Clay Reactivity J. Colloid Interface Sci. 2004, 273, 234-246