ATR-FTIR and density functional theory study of the structures, energetics, and vibrational spectra of phosphate adsorbed onto goethite

Langmuir

Volumn 28, Issue 41, 2012, Pages 14573-14587

  Kubicki, James D ^a   Paul, Kristian W ^b   Kabalan, Lara ^a   Zhu, Qing ^a   Mrozik, Michael K ^a   Aryanpour, Masoud ^c   Pierre Louis, Andro Marc ^d   Strongin, Daniel R ^d  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b DUPONT COMPANY   (United States)

^c Stanford University   (United States)

^d Temple University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ATR FTIR; ENERGY MINIMIZATION; EXAFS DATA; FREQUENCY ANALYSIS; INFRARED BANDS; INTER-ATOMIC DISTANCES; MOLECULAR CLUSTERS; MONODENTATES; MULTIPLE SURFACES; OUTER-SPHERE COMPLEXES; OXYANIONS; PERIODIC MODELS; PHOSPHATE ADSORPTION; PLANE WAVE DENSITY FUNCTIONAL THEORY; RELATIVE STABILITIES; SOLUTION PH; SPECTROSCOPIC STUDIES; SURFACE COMPLEX;

ADSORPTION; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; SPECTROSCOPIC ANALYSIS;

PERIODIC STRUCTURES;

FERRIC HYDROXIDE; IRON DERIVATIVE; MINERAL; PHOSPHATE;

ADSORPTION; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROSCOPY; PARTICLE SIZE; PH; QUANTUM THEORY; RAMAN SPECTROMETRY;

ADSORPTION; HYDROGEN-ION CONCENTRATION; IRON COMPOUNDS; MINERALS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PARTICLE SIZE; PHOSPHATES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 84867488472     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la303111a     Document Type: Article

References (60)

1. Parfitt, R. L.; Atkinson, R. J. Phosphate Adsorption on Goethite (α-FeOOOH) Nature 1976, 264, 740-742
2. Schwertmann, U.; Taylor, R. M., Dixon, J. B.,; Weed, S. B., Eds.; Minerals in Soil Environments, 2 nd ed.; Book Series No. 1; Soil Science Society of America: Madison, WI, 1989; pp 379-438.
3. Arai, Y.; Sparks, D. L. Phosphate Reaction Dynamics in Soils and Soil Components: A Multiscale Approach Adv. Agron. 2007, 94, 135-179
4. O'Reilly, S. E.; Strawn, D. G.; Sparks, D. L. Residence Time Effects on Arsenate Adsorption/Desorption Mechanisms on Goethite Soil Sci. Soc. Am. J. 2001, 65, 67-77
5. Vetterlein, D.; Szegedi, K.; Ackermann, J.; Mattusch, J.; Neue, H. U.; Tanneberg, H.; Jahn, R. Competitive Mobilization of Phosphate and Arsenate Associated with Goethite by Root Activity J. Environ. Qual. 2007, 36, 1811-1820
6. Zeng, H.; Fisher, B.; Giammar, D. E. Individual and Competitive Adsorption of Arsenate and Phosphate to a High-Surface-Area Iron Oxide-Based Sorbent Environ. Sci. Technol. 2008, 42, 147-152
7. Mihaljevic, M.; Ettler, V.; Sisr, L.; Sebek, O.; Strnad, L.; Vonaskova, V. Effect of Low Concentrations of Phosphate Ions on Extraction of Arsenic from Naturally Contaminated Soil Bull. Environ. Contam. Toxicol. 2009, 83, 422-427
8. Appelo, C. A. J.; Van der Weiden, M. J. J.; Tournassat, C.; Chaelet, L. Surface Complexation of Ferrous Iron and Carbonate on Ferrihydrite and the Mobilization of Arsenic Environ. Sci. Technol. 2002, 36, 3096-3103
9. Arai, Y.; Sparks, D. L.; Davis, J. A. Effects of Dissolved Carbonate on Arsenate Adsorption and Surface Speciation at the Hematite-Water Interface Environ. Sci. Technol. 2004, 38, 817-824
10. Wijnja, H.; Schulthess, C. P. Effect of Carbonate on the Adsorption of Selenate and Sulfate on Goethite Soil Sci. Soc. Am. J. 2002, 66, 1190-1197
11. Puccia, V.; Luengo, C; Avena, M. Phosphate Desorption Kinetics from Goethite as Induced by Arsenate Colloids Surf., A 2009, 348, 221-227
12. Hiemstra, T.; Antelo, J.; van Rotterdam, A. M. D.; van Riemsdijk, W. H. Nanoparticles in Natural Systems II: The Natural Oxide Fraction at Interaction with Natural Organic Matter and Phosphate Geochim. Cosmochim. Acta 2010, 74, 59-69
13. Franzluebbers, A. J. Achieving Soil Organic Carbon Sequestration with Conservation Agricultural Systems in the Southeastern United States Soil Sci. Soc. Am. J. 2010, 74, 347-357
14. Torn, M. S.; Trumbore, S. E.; Chadwick, O. A.; Vitousek, P. M.; Hendricks, D. M. Mineral Control of Soil Organic Carbon Storage and Turnover Nature 1997, 389, 170-173
15. Li, W.; Zhang, S.; Shana, X. Q. Surface Modification of Goethite by Phosphate for Enhancement of Cu and Cd Adsorption Colloids Surf., A 2007, 293, 13-19
16. Venema, P.; Hiemstra, T.; van Riemsdijk, W. H. Interaction of Cadmium with Phosphate on Goethite J. Colloid Interface Sci. 1997, 192, 94-103
17. Wang, K.; Xing, B. Mutual Effects of Cadmium and Phosphate on their Adsorption and Desorption by Goethite Environ. Pollut. 2004, 127, 13-20
18. Park, S. J.; Lee, C. G.; Kim, S. B. The Role of Phosphate in Bacterial Interaction with Iron-Coated Surfaces Colloids Surf., B 2009, 68, 79-82
19. Hiemstra, T.; Van Riemsdijk, W. H. A Surface Structural Approach to Ion Adsorption: The Charge Distribution (CD) Model J. Colloid Interface Sci. 1996, 179, 488-508
20. Sherman, D. M.; Randall, S. R. Surface Complexation of Arsenic(V) to Iron(III) (Hydr)oxides: Structural Mechanism from Ab Initio Molecular Geometries and EXAFS Spectroscopy Geochim. Cosmochim. Acta 2003, 67, 4223-4230
21. Stachowicz, M.; Hiemstra, T.; van Riemsdijk, W. H. Surface Speciation of As(III) and As(V) in Relation to Charge Distribution J. Colloid Interface Sci. 2006, 302, 62-75
22. Waychunas, G. A.; Rea, B. A.; Fuller, C. C.; Davis, J. A. Surface Chemistry of Ferrihydrite: Part 1. EXAFS Studies of the Geometry of Coprecipitated and Adsorbed Arsenate Geochim. Cosmochim. Acta 1993, 57, 2251-2269
23. Persson, P.; Nilsson, N.; Sjoberg, S. Structure and Bonding of Orthophosphate Ions at the Iron Oxide-Aqueous Interface J. Colloid Interface Sci. 1996, 177, 263-275
24. Arai, Y.; Sparks, D. L. ATR-FTIR Spectroscopic Investigation on Phosphate Adsorption Mechanisms at the Ferrihydrite-Water Interface J. Colloid Interface Sci. 2001, 241, 317-326
25. Parfitt, R. L.; Atkinson, R. J.; Smart, R. S. C. The Mechanism of Phosphate Fixation by Iron Oxides Soil Sci. Soc. Am. J. 1975, 39, 837-841
26. Parfitt, R. L.; Russell, J. D.; Farmer, V. C. Confirmation of the Surface Structures of Goethite (α-FeOOH) and Phosphate Goethite by Infrared Spectroscopy J. Chem. Soc., Faraday Trans. 1 1976, 72, 1082-1087
27. Tejedor-Tejedor, M. I.; Anderson, M. A. Protonation of Phosphate on the Surface of Goethite as Studied by CIR-FTIR and Electrophoretic Mobility Langmuir 1990, 6, 602-611
28. Kwon, K. D.; Kubicki, J. D. Molecular Orbital Theory Study on Surface Complex Structures of Phosphates to Iron Hydroxides: Calculation of Vibrational Frequencies and Adsorption Energies Langmuir 2004, 20, 9249-9254
29. Rahnemaie, R.; Hiemstra, T.; van Riemsdijk, W. H. Geometry, Charge Distribution, and Surface Speciation of Phosphate on Goethite Langmuir 2007, 23, 3680-3689
30. Loring, J. S.; Sandström, M. H.; Norén, K.; Persson, P. Rethinking Arsenate Coordination at the Surface of Goethite Chem.-Eur. J. 2009, 15, 5063-5072
31. Luengo, C.; Brigante, M.; Antelo, J.; Avena, M. Kinetics of Phosphate Adsorption of Goethite: Comparing Batch Adsorption and ATR-IR Measurements J. Colloid Interface Sci. 2006, 300, 511-518
32. Zhong, B.; Stanforth, R.; Wu, S. N.; Chen, J. P. Proton Interaction in Phosphate Adsorption onto Goethite J. Colloid Interface Sci. 2007, 308, 40-48
33. 2O Interface: Comparison of Cluster and Periodic Slab DFT Predictions Eur. J. Soil Sci. 2007, 58, 978-988
34. Villalobos, M.; Perez-Gallegos, A. Goethite Surface Reactivity: A Macroscopic Investigation Unifying Proton, Chromate, Carbonate, and Lead(II) Adsorption J. Colloid Interface Sci. 2008, 326, 307-323
35. Villalobos, M.; Cheney, M. A.; Alcaraz-Cienfuegos, J. Goethite Surface Reactivity: II. A Microscopic Site-Density Model That Describes Its Surface Area-Normalized Variability J. Colloid Interface Sci. 2009, 336, 412-422
36. Cornell, R. M.; Schwertmann, U. The Iron Oxides: Structure, Properties, Reactions, Occurrences and Uses; Wiley-VCH: Weinheim, Germany, 2003.
37. Gaboriaud, F.; Ehrhardt, J.-J. Effects of Different Crystal Faces on the Surface of Colloidal Goethite (α-FeOOH) Particles: An Experimental and Modeling Study Geochim. Cosmochim. Acta 2003, 67, 967-983
38. Rakovan, J; Becker, U; Hochella, M. F. Aspects of Goethite Surface Microtopography, Structure, Chemistry and Reactivity Am. Mineral. 1999, 84, 884-894
39. Kerisit, S.; Ilton, E. S.; Parker, S. C. Molecular Dynamics Simulations of Electrolyte Solutions at the (100) Goethite Surface J. Phys. Chem. B 2006, 110, 20491-20501
40. Kumar, A.; Park, M.; Huh, J. Y.; Lee, H. M.; Kim, K. S. Hydration Phenomena of Sodium and Potassium Hydroxides by Water Molecules J. Phys. Chem. A 2006, 110, 12484-12493
41. Coey, J. M. D.; Barry, A.; Brotto, J.-M.; Rakoto, H.; Brennan, S.; Mussel, W. N.; Collomb, A.; Fruchart, D. Spin Flop in Goethite J. Phys.: Condens. Matter 1995, 7, 759-768
42. Kubicki, J. D.; Paul, K. W.; Sparks, D. L. Periodic Density Functional Theory Calculations of Bulk and the (010) Surface of Goethite Geochem. Trans. 2008, 9, 4
43. Blöch, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979
44. Kresse, G.; Joubert, D. From Ultrasoft Pseuodopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775
45. Kresse, G; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186
46. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
47. Laasonen, K.; Car, R.; Lee, C.; Vanderbilt, D. Implementation of Ultrasoft Pseudopotentials in Ab Initio Molecular Dynamics Phys. Rev. B: Condens. Matter Mater. Phys. 1991, 43, 6796-6799
48. 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: Condens. Matter Mater. Phys. 1998, 57, 1505-1509
49. Nosé, S. Constant Temperature Molecular Dynamics Methods Prog. Theor. Phys. Suppl. 1991, 103, 1-46
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.01; Gaussian, Inc.: Wallingford, CT, 2004.
51. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
52. Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789
53. Rassolov, V. A.; Ratner, M. A.; Pople, J. A.; Redfern, P. C.; Curtiss, L. A. 6-31G* Basis Set for Third-Row Atoms J. Comput. Chem. 2001, 22, 976-984
54. Scott, A. P.; Radom, L. Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Møller-Plesset Quadratic Configuration Interaction, Density Functional Theory, and Semi-Empirical Scale Factors J. Phys. Chem. 1996, 100, 16502-16513
55. Harvey, O. R.; Rhue, R. D. Kinetics and Energetic of Phosphate Sorption in a Multi-Component Al(III)-Fe(III) Hydr(oxide) Sorbent System J. Colloid Interface Sci. 2008, 322, 384-393
56. Kabengi, N. J.; Daroub, S. H.; Rhue, R. D. Energetics of Arsenate Sorption on Amorphous Aluminum Hydroxides Studied Using Flow Adsorption Calorimetry J. Colloid Interface Sci. 2006, 297, 86-94
57. Nakamoto, K. Infrared and Raman Spectra of Inorganic and Coordination Compounds; Wiley: Hoboken, NJ, 2006.
58. Cherif, M.; Mgaidi, A.; Ammar, N.; Vallée, G; Fürst, W. A New Investigation of Aqueous Orthophosphoric Acid Speciation Using Raman Spectroscopy J. Solution Chem. 2000, 29, 255-269
59. Rudolph, W. W. Ph.D. Thesis. Technische Universität Dresden, 1986.
60. Cwiertny, D. M.; Hunter, G. J.; Pettibone, J. M.; Scherer, M. M.; Grassian, V. H. Surface Chemistry and Dissolution of α-FeOOH Nanorods and Microrods: Environmental Implications of Size-Dependent Interactions with Oxalate J. Phys. Chem. C 2009, 113, 2175-2186