Phosphate bonding configuration on ferrihydrite based on molecular orbital calculations and XANES fingerprinting

Geochimica et Cosmochimica Acta

Volumn 71, Issue 18, 2007, Pages 4405-4415

  Khare, Nidhi ^a   Martin, James D ^a   Hesterberg, Dean ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRUM; CHEMICAL BONDING; FERRIHYDRITE; PH; PHOSPHATE; XANES SPECTROSCOPY;

EID: 34548540954     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2007.07.008     Document Type: Article

References (33)

1. Alvarez R., Fadley C.S., and Silva J.A. Silicate and phosphate adsorption on gibbsite studied by X-ray photoelectron-spectroscopy angular-distributions. Soil Sci. Soc. Am. J. 44 (1980) 422-425
2. Ankudinov A.L., Ravel B., Rehr J.J., and Conradson S.D. Real-space multiple scattering calculation and interpretation of X-ray absorption near edge structure. Phys. Rev. B 58 (1998) 7565-7576
3. Arai Y., and Sparks D.L. ATR-FTIR spectroscopic investigation on phosphate adsorption mechanisms at the ferrihydrite-water interface. J. Colloid Interface Sci. 241 (2001) 317-326
4. Behrens P. X-ray absorption spectroscopy in chemistry II. X-ray absorption near edge structure. Trends Anal. Chem. 11 (1992) 237-244
5. Bianconi A. XANES. In: Koningsberger D.C., and Prins R. (Eds). X-ray Absorption: Principles, Applications, Techniques of EXAFS, SEXAFS, and XANES (1988), John Wiley & Sons, New York 150-190
6. Biber M.V., and Stumm W. An in-situ ATR-FTIR study: the surface coordination of salicylic acid on Aluminum and Iron (III) oxides. Environ. Sci. Technol. 28 (1994) 763-768
7. Dwon K.D., and Kubicki J.D. Structures of phosphates to iron hydroxides: calculation of vibrational frequencies and adsorption energies. Langmuir 20 (2004) 9249-9254
8. 3 (0001) surface. Science 288 (2000) 1029-1033
9. Fendorf S.E., Sparks D.L., Lamble G.M., and Kelley M.J. Applications of X-ray absorption fine structure spectroscopy to soils. Soil Sci. Soc. Am J. 58 (1994) 1583-1595
10. Filatova L.N., Shelyakina M.A., Plachinda A.S., and Makarov E.F. Dimerisation of iron (III) in aqueous solution in the presence of phosphate ions. Russ. J. Inorg. Chem. 21 (1976) 1494-1497
11. Franke R., and Hormes J. The P K-near edge absorption spectra of phosphates. Phys. B 216 (1995) 85-95
12. Huheey J.E. Inorganic Chemistry: Principles of Structure and Reactivity (1993), HarperCollins College Publishers, New York, NY
13. Hesterberg D.L., Zhou W., Hutchison K.J., Beauchemin S., and Sayers D.E. XAFS study of adsorbed and mineral forms of phosphate. J. Synchrotron Radiat. 6 (1999) 636-638
14. Khare N., Hesterberg D.L., Beauchemin S., and Wang S.L. XANES analysis of adsorbed phosphate distribution between ferrihydrite and boehmite in mixed-mineral systems. Soil Sci. Soc. Am. J. 68 (2004) 460-469
15. Khare N., Hesterberg D.L., and Martin J.D. XANES investigation of phosphate sorption in single and binary systems of Fe- and Al-oxide minerals. Environ. Sci. Technol. 39 (2005) 2152-2160
16. Kurlancheek W., and Cave R.J. Tunneling through weak interactions: comparison of through-space-, H-bond-, and through-bond-mediated tunneling. J. Phys. Chem. A 110 (2006) 14018-14028
17. Lookman R., Gorbet P., Merckx R., and Vlassak K. Phosphate sorption by synthetic amorphous aluminum hydroxides: a 27 Al and 31P solid-state MAS NMR spectroscopic study. Eur. J. Soil Sci. 45 (1994) 37-44
18. Myneni S.C.B., Traina S.J., Waychunas G.A., and Logan T.J. Experimental and theoretical vibrational spectroscopic evaluation of arsenate coordination in aqueous solutions, solids, and at mineral-water interfaces. Geochim. Cosmochim. Acta 62 (1998) 3285-3300
19. Okude N., Nagoshi M., Noro H., Baba Y., Yamamoto H., and Sasaki T.A. P and S K-edge XANES of transition-metal phosphates and sulfates. J. Electron. Spectrosc. Relat. Phenom. (1999) 607-610
20. Parfitt A.J., and Atkinson R.L. Phosphate adsorption on Goethite (α-FeOOH). Nature 264 (1976) 740-742
21. Parfitt R.L., Atkinson R.J., and Smart R.St.C. The mechanism of phosphate fixation by iron oxides. Soil Sci. Soc. Am. Proc. 39 (1975) 837-841
22. Persson P., Nilsson N., and Sjoberg S. Structure and bonding of orthophosphate ions at the iron oxide-aqueous interface. J. Colloid Interface Sci. 177 (1995) 263-275
23. Ren J., Liang W., Whangbo M.H. (1988) Crystal and electronic structure analysis using CAESAR. PrimeColor Software Raleigh. This book can be downloaded free of charge from the Web site http://www.primec.com.
24. 4 ions. 1. Fe K-edge EXAFS study. Langmuir 12 (1996) 6701-6707
25. 4 ions. 2. P K-edge EXAFS study. Langmuir 13 (1997) 1827-1834
26. Sayers D.E., and Bunker B.A. Data analysis. In: Koningsberger D.C., and Prins R. (Eds). X-ray Absorption: Principles, Applications, Techniques of EXAFS, SEXAFS, and XANES (1988), John Wiley & Sons, New York 211-253
27. Stöhr J. NEXAFS Spectroscopy (1996), Springer series, Berlin, NY
28. Tejedor-Tejedor M.I., and Anderson M.A. Protonation of phosphate on the surface of goethite as studied by CIR-FTIR and electrophoretic mobility. Langmuir 6 (1990) 602-611
29. Teo B.K. EXAFS: Basic Principles and Data Analysis (1986), Springer-Verlog, Berlin
30. Waychunas G.A., Rea B.A., Fuller C.C., and Davis J.A. Surface chemistry of ferrihydrite. 1. EXAFS studies on the geometry of coprecipitated and adsorbed arsenate. Geochim Cosmochim Acta 57 (1993) 2251-2269
31. Waychunas G.A., Fuller C.C., and Davis J.A. Surface complexation and precipitate geometry for aqueous Zn(II) sorption on ferrihydrite I: X-ray absorption extended fine structure spectroscopy analysis. Geochim. Cosmochim. Acta 66 (2002) 1119-1137
32. Waychunas G.A., Fuller C.C., Davis J.A., and Rehr J.J. Surface complexation and precipitate geometry for aqueous Zn(II) sorption on ferrihydrite II: XANES analysis and simulation. Geochim. Cosmochim. Acta 67 (2003) 1031-1043
33. Whangbo M.H. Perspective on an extended Hückel theory. I. Hydrocarbons Hoffmann R (1963). J. Chem. Phys. 39 (2000) 1397-1412