Combined sulfur K-Edge XANES-EXAFS study of the effect of protonation on the sulfate tetrahedron in solids and solutions

Journal of Physical Chemistry A

Volumn 117, Issue 35, 2013, Pages 8368-8376

  Pin, S ^a   Huthwelker, T ^a   Brown, M A ^b   Vogel, F ^a  

^a PAUL SCHERRER INSTITUTE   (Switzerland)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DELOCALIZATION; COORDINATION SHELLS; EXPERIMENTAL EVIDENCE; EXTENDED X-RAY ABSORPTION FINE STRUCTURE SPECTRUM; MULTIPLE SCATTERING EFFECT; QUALITATIVE ANALYSIS; REGULAR TETRAHEDRON; X-RAY ABSORPTION NEAR-EDGE STRUCTURE;

COMPUTATIONAL MECHANICS; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; GEOMETRY; MULTIPLE SCATTERING; PROTONATION; SOLUTIONS; SULFUR; X RAY ABSORPTION SPECTROSCOPY;

SULFUR COMPOUNDS;

EID: 84883690971     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp404272e     Document Type: Article

References (32)

1. Novakov, T.; Chang, S. G.; Harker, A. B. Sulfate as Pollution Particulates: Catalytic Formation on Carbon (Soot) Particles Science 1974, 186, 259-261
2. Charlson, R. J.; Schwartz, S. E.; Hales, J. M.; Cess, R. D.; Coakley, J. A., Jr.; Hansen, J. E.; Hofmann, D. J. Climate Forcing by Anthropogenic Aerosols Science 1992, 255, 423-430
3. x in Asia: Emission Inventories Atmos. Environ. 1992, 26A, 2997-3017
4. Arndt, R. L.; Carmichael, G. R.; Streets, D. G.; Bhatti, N. Sulfur Dioxide Emissions and Sectorial Contributions to Sulfur Deposition in Asia Atmos. Environ. 1997, 31, 1553-1573
5. Smith, S. J.; van Aardenne, J.; Klimont, Z.; Andres, R. J.; Volke, A.; Delgado Arias, S. Anthropogenic Sulphur Dioxide Emissions: 1850-2005 Atmos. Chem. Phys. 2011, 11, 1101-1116
6. Fahey, D. W.; Kawa, S. R.; Woodbridge, E. L.; Tin, P.; Wilson, J. C.; Jonsson, H. H.; Dye, J. E.; Baumgardner, D.; Borrmann, S.; Toohey, D. W. In Situ Measurements Constraining the Role of Sulphate Aerosols in Mid-Latitude Ozone Depletion Nature 1993, 363, 509-514
7. Myneni, S. C. B. X-ray and Vibrational Spectroscopy of Sulfate in Earth Minerals. In Sulphate Minerals: Crystallography, Geochemistry and Environmental Significance; Ribbe, P. H., Ed.; Reviews in Mineralogy & Geochemistry; Mineralogical Society of America: Chantilly, VA, 2001; pp 113-172.
8. Casas, J. M.; Alvarez, F.; Cifuentes, L. Aqueous Speciation of Sulfuric Acid-Cupric Sulfate Solutions Chem. Eng. Sci. 2000, 55, 6223-6234
9. Majzlan, J.; Myneni, S. C. B. Speciation of Iron and Sulfate in Acid Waters: Aqueous Clusters to Mineral Precipitates Environ. Sci. Technol. 2005, 39, 188-194
10. Elzinga, E. J.; Peak, D.; Sparks, D. L. Spectroscopic Studies of Pb(II)-Sulfate Interactions at the Goethite-Water Interface Geochim. Cosmochim. Acta 2001, 65, 2219-2230
11. Vairavamurth, A.; Manowitz, B.; Zhou, W.; Jeon, Y. Environmental Geochemistry of Sulfide Oxydation ACS Symp. Ser. 1994, 550, 412-430
12. Frank, P.; Hedman, B.; Carlson, R. M. K.; Hodgson, K. O. Interaction of Vanadium Sulfate in Blood Cells form the Truncate Ascidia ceratodes: Observation Using X-ray Absorption Edge Structure and EPR Spectroscopies Inorg. Chem. 1994, 33, 3794-3803
13. Rouff, A. A.; Rabe, S.; Nachtegaal, M.; Vogel, F. X-ray Absorption Fine Structure Study of the Effect of Protonation on Disorder and Multiple Scattering in Phosphate Solutions and Solids J. Phys. Chem. A 2009, 113, 6895-6903
14. Flank, A.-M.; Cauchon, G.; Lagarde, P.; Bac, S.; Janousch, M.; Wetter, R.; Dubuisson, J.-M.; Idir, M.; Langlois, F.; Moreno, T. LUCIA, A Microfocus Soft XAS Beamline Nucl. Instrum. Methods Phys. Res., Sect. B 2006, 246, 269-274
15. Kirkpatrick, P.; Baez, A. V. Formation of Optical Images by X-rays J. Opt. Soc. Am. 1948, 38, 766-774
16. Parkhurst, D. L.; Appelo, C. A. J., User's Guide to PHREEQC (Version 2)-A computer Program for Speciation, Batch-Reaction, One-dimensional Transport, and Inverse Geochemical Calculations; Water Resources Investigation Report 99-4259; U.S. Geological Survey: Washington, DC, 1999, 310 pp.
17. Brown, M. A.; Jordan, I.; Beloqui Redondo, A.; Kleibert, A.; Wörner, H. J.; van Bokhoven, J. A. In Situ Photoelectron Spectroscopy at the Liquid/Nanoparticle Interface Surf. Sci. 2013, 610, 0001-0006
18. Brown, M. A.; Faubel, M.; Winter, B. X-ray Photo- and Resonant Auger-Electron Spectroscopy Studies of Liquid Water and Aqueous Solutions Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 2008, 105, 174-212
19. Winter, B.; Faubel, M. Photoemission from Liquid Aqueous Solutions Chem. Rev. 2006, 106, 1176-1211
20. Brown, M. A.; Huthwelker, T.; Beloqui Redondo, A.; Janousch, M.; Faubell, M.; Arrell, C. A.; Scarongella, M.; Chergui, M.; van Bokhoven, J. A. Changes in the Silanol Protonation State Measured In Situ at the Silica-Aqueous Interface J. Phys. Chem. Lett. 2012, 3, 231-235
21. IFEFFIT. http://cars9.uchicago.edu/ifeffit/BruceRavel/Horae.
22. Monceau, A.; Marcus, M. A.; Tamura, N. Quantitative Speciation of Heavy Metals in Soils and Sediments by Synchrotron X-ray Techniques Rev. Mineral. Geochem. 2002, 49, 341-428
23. Figueiredo, M. O.; Pereira da Silva, T. Effect of the Oxygen Sharing on the White Line of S K-edge XANES Spectra of Suphate Minerals Eur. J. Mineral. 2009, 21, 78-83
24. x (x = 5-8) Bull. Chem. Soc. Jpn. 1986, 59, 575-579
25. 2- Phys. Rev. B 1989, 39, 6305-6315
26. Voegelin, A.; Weber, F. A.; Kretzschmar, R. Distribution and Speciation of Arsenic Around Roots in a Contaminated Riparian Floodplain Soil: Micro-XRF Element Mapping and EXAFS Spectroscopy Geochim. Cosmochim. Acta 2007, 71, 5804-5820
27. Beaulieu, B. T.; Savage, K. S. Arsenate Absorption Structure on Aluminum Oxide and Phyllosilicate Mineral Surface in Smelter-impacted Soils Environ. Sci. Technol. 2005, 39, 3571-3579 and references therein
28. Taesler, I.; Olovsson, I. Hydrogen Bond Studies. XXI. The Crystal Structure of Sulphuric Acid Monohydrate Acta Crystallogr. 1968, B24, 299-304
29. McGinnety, J. A. Redetermination of the Structures of Potassium Sulphate and Potassium Chromate: the Effect of Electrostatic Crystal Forces upon Observed Bond Lengths Acta Crystallogr. 1972, B28, 2845-2852
30. Ankudinov, A. L.; Ravel, B.; Rehr, J. J.; Conradson, S. D. Real-Space Multiple-Scattering Calculation and Interpretation of X-ray-Absorption Near-Edge Structure Phys. Rev. B. 1998, 58, 7565-7575
31. Mustre, J.; Yacoby, Y.; Stern, E. A.; Rehr, J. J. Analysis of Experimental Extended X-ray Absorption Fine-Structure (EXAFS) Data Using Calculated Curved-Wave, Multiple Scattering EXAFS Spectra Phys. Rev. B 1990, 42, 10843-10851
32. 4 (Mercallite) Acta Crystallogr. 1958, 11, 349-354