Green rust reduction of chromium part 2: Comparison of heterogeneous and homogeneous chromate reduction

Journal of Physical Chemistry C

Volumn 114, Issue 39, 2010, Pages 16408-16415

  Wander, Matthew C F ^a   Schoonen, Martin A A ^b  

^a DREXEL UNIVERSITY   (United States)

^b STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE CHEMICALS; AQUEOUS REACTIONS; AUTOCATALYTIC; CHROMATE REDUCTIONS; CLUSTER CALCULATIONS; COMPUTATIONAL RESULTS; ELECTRON TRANSFER; ELECTRON-TRANSFER STEP; FERROUS IRON; GREEN RUST; HARTREE-FOCK; HETEROGENEOUS REACTIONS; HETEROGENEOUS REDUCTION; HYBRID DENSITY FUNCTIONAL THEORY; IRON OXYHYDROXIDES; REDUCTION REACTION; SURFACE PASSIVATION;

CHROMATES; CHROMIUM; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; IRON SCRAP; MOLECULAR PHYSICS; PASSIVATION; POLLUTION; RATE CONSTANTS;

IRON;

EID: 77957560631     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1021328     Document Type: Article

References (71)

1. Wander, M. C. F.; Rosso, K. M.; Schoonen, M. A. A. J. Phys. Chem. C 2007, 11, 11414
2. Genin, J.-M. R.; Abdelmoula, M.; Aissa, R.; Ruby, C. Hyperfine Interact. 2005, 166, 391
3. Wilkin, R. T.; Su, C. M.; Ford, R. G.; Paul, C. J. Environ. Sci. Technol. 2005, 39, 4599
4. Richard, F.; Bourg, A. C. M. Water Res. 1991, 25, 807
5. Lai, K. C. K.; Lo, I. M. C. Environ. Sci. Technol. 2008, 42, 1238
6. Loyaux-Lawniczak, S.; Lecomte, P.; Ehrhardt, J. J. Environ. Sci. Technol. 2001, 35, 1350
7. Loyaux-Lawniczak, S.; Refait, P.; Lecomte, P.; Ehrhardt, J. J.; Genin, J. M. R. Hydrol. Earth Syst. Sci. 1999, 3, 593
8. Loyaux-Lawniczak, S.; Refait, P.; Ehrhardt, J. J.; Lecomte, P.; Genin, J. M. R. Environ. Sci. Technol. 2000, 34, 438
9. Williams, A. G. B.; Scherer, M. M. Environ. Sci. Technol. 2001, 35, 3488
10. Bond, D. L.; Fendorf, S. Environ. Sci. Technol. 2003, 37, 2750
11. Skovbjerg, L. L.; Stipp, S. L. S.; Utsunomiya, S.; Ewing, R. C. Geochim. Cosmochim. Acta 2006, 70, 3582
12. Alowitz, M. J.; Scherer, M. M. Environ. Sci. Technol. 2002, 36, 299
13. Jeen, S. W.; Blowes, D. W.; Gillham, R. W. J. Contaminant Hydrol. 2008, 95, 76
14. Legrand, L.; Mazerolles, L.; Chausse, A. Geochim. Cosmochim. Acta 2004, 68, 3497
15. Legrand, L.; El Figuigui, A.; Mercier, F.; Chausse, A. Environ. Sci. Technol. 2004, 38, 4587
16. Eary, L. E.; Rai, D. Environ. Sci. Technol. 1988, 22, 972
17. Sung, W.; Morgan, J. J. Geochim. Cosmochim. Acta 1981, 45, 2377
18. Tamura, H.; Goto, K.; Nagayama, M. Corros. Sci. 1976, 16, 197
19. Tamura, H.; Goto, K.; Nagayama, M. J. Inorg. Nucl. Chem. 1976, 38, 113
20. Pettine, M.; D'Ottone, L.; Campanella, L.; Millero, F. J.; Passino, R. Geochim. Cosmochim. Acta 1998, 62, 1509
21. Sedlak, D. L.; Chan, P. G. Geochim. Cosmochim. Acta 1997, 61, 2185
22. Schlautman, M. A.; Han, I. Water Res. 2001, 35, 1534
23. Farmer, V., Ed. Infrared spectra of minerals. In Mineralogical Society Monograph 4; Mineralogical Society: London, 1974; p 427.
24. Tsuda, N.; Nasu, K.; Fujimori, A.; Siratori, K. Electronic Condition in Oxides, 2nd ed.; Springer-Verlag: Heidelberg, 2000.
25. Rosso, K. M.; Rustad, J. R. Am. Mineral. 2001, 86, 312
26. Sutin, N. Electron transfer reactions in solution: A historical perspective. Electron Transfer-from Isolated Molecules to Biomolecules, Pt 1; Wiley: New York, 1999; Vol. 106; pp 7.
27. Marcus, R. A. J. Chem. Phys. 1963, 38, 1858
28. Fernandez, D. P.; Goodwin, A. R. H.; Lemmon, E. W.; Levelt Sengers, J. M. H.; Williams, R. C. J. Phys. Chem. Ref. Data, Suppl. 1 1997, 26, 1125
29. Farazdel, A.; Dupuis, M.; Clementi, E.; Aviramt, A. J. Am. Chem. Soc. 1990, 112, 4206
30. Mayer, J. M. Ann. Rev. Phys. Chem. 2004, 55, 363
31. Wander, M. C. F.; Kerisit, S.; Rosso, K. M.; Schoonen, M. A. A. J. Phys. Chem. A 2006, 110, 9691
32. Rosso, K. M.; Smith, D. M. A.; Dupuis, M. J. Phys. Chem. A 2004, 108, 5242
33. Rosso, K. M.; Rustad, J. R. J. Phys. Chem. A 2000, 104, 6718
34. Rustad, J. R.; Rosso, K. M.; Felmy, A. R. J. Chem. Phys. 2004, 120, 7607
35. Aprà, E.; Windus, T. L.; Straatsma, T. P.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Kowalski, K.; Harrison, R.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; V., T.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratory: Richland, WA, 2005.
36. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213
37. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654
38. Rassolov, V.; Pople, J. A.; Ratner, M.; Windus, T. L. J. Chem. Phys. 1998, 109, 1223
39. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650
40. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comput. Chem. 1983, 4, 294
41. Ortiz, J. V.; Hay, P. J.; Martin, R. L. J. Am. Chem. Soc. 1992, 114, 2736
42. Schafer, A.; Huber, C.; Ahlrichs, R.. J. Chem. Phys. 1994, 100, 5829
43. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
44. Stevens, T. O.; McKinley, J. P. Environ. Sci. Technol. 2000, 34, 826
45. Saunders, V. P.; Dovesi, R.; Roetti, C. CRYSTAL03; University of Torino: Torino, 2003.
46. Zicovich-Wilson, C. M. LoptCG; Instituto de Technologia Quimica U.P.V.-C.S.I.C.: Valencia, Spain, 1998.
47. Catti, M.; Valerio, G.; Dovesi, R. Phys. Rev. B 1995, 51, 7441
48. Apra, E. Thesis; University of Torino: Torino, 1992.
49. Dobbs, K. D.; Hehre, W. J. J. Comput. Chem. 1987, 8, 861
50. Wander, M. C. F.; Kubicki, J. D.; Schoonen, M. A. A. J. Phys. Chem. A 2009, 113, 1020
51. Rosso, K. M.; Ilton, E. S. J. Chem. Phys. 2003, 119, 9207
52. Rosso, K. M.; Dupuis, M. J. Chem. Phys. 2004, 120, 7050
53. Rosso, K. M.; Ilton, E. S. J. Chem. Phys. 2005, 122, 244709
54. Rosso, K. M.; Smith, D. M. A.; Dupuis, M. J. Chem. Phys. 2003, 118, 6455
55. Wander, M. C. F.; Casey, W. H.; Rustad, J. R. J. Phys. Chem. A 2010, 114, 1917
56. Marcus, R. A. J. Chem. Phys. 1956, 24, 966
57. Wahlgren, U.; Tsushima, S.; Grenthe, I. J. Phys. Chem. A 2006, 110 (29), 9025.
58. Bethke, C. M. The Geochemist's Workbench-release 4.0, A user's guide to Rxn, Act2, Tact, React and Gtplot; University of Illinois: Champaign-Urbana, IL, 2002.
59. Refait, P.; Gehin, A.; Abdelmoula, M.; Genin, J. M. R. Corros. Sci. 2003, 45, 659
60. Trolard, F.; Bourrie, G. J. Geochem. Explor. 2006, 88, 249
61. Bourrie, G.; Trolard, F.; Refait, P.; Feder, F. R. Clays Clay Miner. 2004, 52, 382
62. Nemes, A.; Bakac, A. Inorg. Chem. 2001, 40, 2720
63. Fendorf, S. E.; Li, G. C. Environ. Sci. Technol. 1996, 30, 1614
64. Marcus, Y. J. Solut. Chem. 1994, 23, 831
65. Langmuir, D. Aqueous environmental geochemistry; Prentice Hall: Upper Saddle River, NJ, 1997.
66. Strathmann, T. J.; Stone, A. T. Geochim. Cosmochim. Acta 2003, 67, 2775
67. Maithreepala, R. A.; Doong, R. A. Environ. Sci. Technol. 2004, 38, 6676
68. Silvester, E.; Charlet, L.; Tournassat, C.; Gehin, A.; Greneche, J. M.; Liger, E. Geochim. Cosmochim. Acta 2005, 69, 4801
69. Eary, L. E.; Rai, D. Am. J. Sci. 1989, 289, 180
70. Charlet, L.; Silvester, E.; Liger, E. Chem. Geol. 1998, 151, 85
71. Liger, E.; Charlet, L.; Van Cappellen, P. Surface catalysis of uranium(VI) reduction by iron(II)-Spectroscopic evidence for sorption and reduction Geochim. Cosmochim. Acta 1999, 63, 2939