Interaction of oxygen and water with the (100) surface of pyrite: Mechanism of sulfur oxidation

Journal of Physical Chemistry Letters

Volumn 3, Issue 17, 2012, Pages 2409-2414

  Sit, Patrick H L ^a   Cohen, Morrel H ^a,b   Selloni, Annabella ^a  

^a PRINCETON UNIVERSITY   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION AND REACTIONS; COMPLETE OXIDATION; DENSITY-FUNCTIONAL STUDY; DISSOCIATIVE ADSORPTION; ELECTRON FLOW; GAS PHASE OXIDATION; ISOTOPIC LABELING; OXIDATION MECHANISMS; OXIDATION PROCESS; OXIDATION STATE; PROTON ACCEPTORS; SULFUR OXIDATION; SURFACE OXIDATIONS; WATER MOLECULE;

ADSORPTION; OXYGEN; PHOTODISSOCIATION; SULFUR;

OXIDATION;

EID: 84865963564     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300996c     Document Type: Article

References (39)

1. Tauson, V.; Kravtsova, R.; Grebenshchikova, V.; Lustenberg, E.; Lipko, S. Surface Typochemistry of Hydrothermal Pyrite: Electron Spectroscopic and Scanning Probe Microscopic Data. II. Natural Pyrite Geochem. Int. 2009, 47, 231-243
2. Wenik, H.-R.; Bulakh, A. G. Materials: Their Constitution and Origin; Cambridge University Press: Cambridge, U.K., 2004.
3. Rimstidt, J. D.; Vaughan, D. J. Pyrite Oxidation: A State-of-the-Art Assessment of the Reaction Mechanism Geochim. Cosmochim. Acta 2003, 67, 873-880
4. Evangelou, V. P. Pyrite Oxidation and Its Control; CRC Press: NewYork, 1995.
5. Chandra, A. P.; Gerson, A. R. The Mechanisms of Pyrite Oxidation and Leaching: A Fundamental Perspective Surf. Sci. Rep. 2010, 65, 293-315
6. Sacchi, M.; Galbraith, M. C. E.; Jenkins, S. J. The Interaction of Iron Pyrite with Oxygen, Nitrogen and Nitrogen Oxides: A First-Principles Study Phys. Chem. Chem. Phys. 2012, 14, 3627-3633
7. Murphy, R.; Strongin, D. R. Surface Reactivity of Pyrite and Related Sulfides Surf. Sci. Rep. 2009, 64, 1-45
8. 2(100) Surface Phys. Rev. B 2012, 85, 085314
9. Hu, J.; Zhang, Y.; Law, M.; Wu, R. First-Principles Studies of the Electronic Properties of Native and Substitutional Anionic Defects in Bulk Iron Pyrite Phys. Rev. B 2012, 85, 085203
10. 2 (Pyrite) Schottky Barriers: A Temperature-Dependent Characterization J. Appl. Phys. 1992, 72, 5721-5728
11. 2 (M = Fe, Ni) Battery Cells J. Electrochem. Soc. 2010, 157, A630-A635
12. Yu, L.; Lany, S.; Kykyneshi, R.; Jieratum, V.; Ravichandran, R.; Pelatt, B.; Altschul, E.; Platt, H. A. S.; Wager, J. F.; Keszler, D. A.; Zunger, A. Iron Chalcogenide Photovoltaic Absorbers Adv. Energy Mater. 2011, 1, 748-753
13. Buckley, A. N.; Woods, R. The Surface Oxidation of Pyrite Appl. Surf. Sci. 1987, 27, 437-452
14. 2 J. Phys.- Condens. Matter 1991, 3, 1931-1939
15. 2O; Fundamental Oxidation Mechanisms Am. Mineral. 1999, 84, 1549-1561
16. 2(100) Surface Phys. Rev. B 2004, 70, 195404
17. Nesbitt, H. W.; Muir, I. J. X-ray Photoelectron Spectroscopic Study of a Pristine Pyrite Surface Reacted with Water Vapour and Air Geochim. Cosmochim. Acta 1994, 58, 4667-4679
18. 2(100): Using Adsorbed Xe as a Probe of Mineral Surface Structure Surf. Sci. 1997, 391, 109-124
19. 2(100) Langmuir 1998, 14, 1361-1366
20. 2O on the (100) Plane of Pyrite; Unique Reactivity of Defect Sites Am. Mineral. 1998, 83, 1246-1255
21. Stirling, A.; Bernasconi, M.; Parrinello, M. Ab Initio Simulation of Water Interaction with the (100) Surface of Pyrite J. Chem. Phys. 2003, 118, 8917-8926
22. 2S Adsorption on the (100) Surface of Pyrite J. Chem. Phys. 2003, 119, 4934-4939
23. Eggleston, C. M.; Ehrhardt, J. J.; Stumm, W. Surface Structural Controls on Pyrite Oxidation Kinetics: An XPS-UPS, STM, and Modeling Study Am. Mineral. 1996, 81, 1036-1056
24. Eggleston, C. M. Initial Oxidation of Sulfide Sites on a Galena Surface: Experimental Confirmation of an Ab-Initio Calculation Geochim. Cosmochim. Acta 1997, 61, 657-660
25. Rosso, K. M.; Becker, U.; Hochella, M. F. Atomically Resolved Electronic Structure of Pyrite {100} Surfaces: An Experimental and Theoretical Investigation with Implications for Reactivity Am. Mineral. 1999, 84, 1535-1548
26. 2(100) Surfaces J. Phys. Chem. B 2005, 109, 2754-2762
27. 2 J. Phys. Chem. B 2000, 104, 7969-7976
28. Sit, P.-H. L.; Car, R.; Cohen, M. H.; Selloni, A. Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations Inorg. Chem. 2011, 50, 10259-10267
29. Knipe, S. W.; Mycroft, J. R.; Pratt, A. R.; Nesbitt, H. W.; Bancroff, G. M. X-ray Photoelectron Spectroscopic Study of Water Adsorption on Iron Sulphide Minerals Geochim. Cosmochim. Acta 1995, 59, 1079-1090
30. 2 Phys. Rev. B 2003, 68, 045407
31. 2 (110) Phys. Rev. B 2003, 67, 205424
32. Henderson, M. A. The Interaction of Water with Solid Surfaces: Fundamental Aspects Revisited Surf. Sci. Rep. 2002, 46, 1-308
33. 2(100) Cleavage Planes Ber. Bunsenges. Phys. Chem. 1991, 95, 560-565
34. 2(100) by Molecular Oxygen, Water Vapor, and Air Surf. Sci. 2004, 558, 80-88
35. Usher, C.; Paul, K. W.; Narayansamy, J.; Kubicki, J. D.; Sparks, D. L.; Schoonen, M. A. A.; Strongin, D. R. Mechanistic Aspects of Pyrite Oxidation in an Oxidizing Gaseous Environment: An in Situ HATR-IR Isotope Study Environ. Sci. Technol. 2005, 39, 7576-7584
36. Henkelman, G.; Jonsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985
37. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
38. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Guido, L. C.; Cococcioni, M.; Dabo, I. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter 2009, 21, 395502
39. Finklea, S. L., III; Cathey, L.; Amma, E. L. Investigation of the Bonding Mechanism in Pyrite Using the Mossbauer Effect and X-ray Crystallography Acta Crystallogr., Sect. A 1976, 32, 529-537