Evaluation of density functional theory methods for studying chemisorption of arsenite on ferric hydroxides

Environmental Science and Technology

Volumn 39, Issue 13, 2005, Pages 4816-4822

  Zhang, Nianliu ^a   Blowers, Paul ^a   Farrell, James ^a  

^a University of Arizona   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; CHEMISORPTION; COMPUTATIONAL COMPLEXITY; IRON COMPOUNDS; POTABLE WATER; PROBABILITY DENSITY FUNCTION; SURFACE PHENOMENA; WATER TREATMENT;

BECKE-LEE-YANG-PARR (BLYP) FUNCTIONALS; CORNER-SHARING COMPLEXES; FERRIC HYDROXIDES; GEOMETRY OPTIMIZATIONS;

ARSENIC;

ARSENIC; ARSENIC TRIOXIDE; FERRIC HYDROXIDE;

ADSORPTION; ARSENITE;

ADSORPTION; ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ENERGY; GEOMETRY; MEASUREMENT; VIBRATION; WATER CONTAMINATION;

ABSORPTION; ARSENITES; FERRIC COMPOUNDS; FORECASTING; MODELS, THEORETICAL; WATER; WATER POLLUTANTS;

EID: 22044431741     PISSN: 0013936X     EISSN: None     Source Type: Journal    
DOI: 10.1021/es050271f     Document Type: Article

References (65)

1. Bhumbla, D. K.; Keefer, R. F. Arsenic mobilization and bioavalilability in soils. In Arsenic in the environment. Part I: Cycling and characterization; Nriagu, J. O., Ed.; John Wiley & Sons: New York, 1994; pp 51-82.
2. Cullen, W. R.; Reimer, K. J. Arsenic speciation in the environment. Chem. Rev. 1989, 89, 713-764.
3. Manning, B. A.; Fendorf, S. E.; Goldberg, S. Surface structures and stability of arsenic(III) on goethite: Spectroscopic evidence for inner-sphere complexes. Environ. Sci. Technol. 1998, 32, 2383-2388.
4. Farrell, J.; Wang, J.; O'Day, P.; Conklin, M. Electrochemical and spectroscopic study of arsenate removal from water using zerovalent iron media. Environ. Sci. Technol. 2001, 35, 2026-2032.
5. Goldberg, S.; Johnston, C. T. Mechanisms of arsenic adsorption on amorphous oxides evaluated using macroscopic measurements, vibrational spectroscopy, and surface complexation modeling. J. Colloid Interface Sci. 2001, 234, 204-216.
6. - release stoichiometry. Environ. Sci. Technol. 1999, 33, 1179-1184.
7. Roberts, L. C.; Hug, S. J.; Ruettimann, T.; Billah, M. M.; Khan, A. W.; Rahman, M. T. Arsenic removal with iron(II) and iron(III) in water with high silicate and phosphate concentrations. Environ. Sci. Technol. 2004, 38, 307-315.
8. Manning, B. A.; Hunt, M. L.; Amrhein, C.; Yarmoff, J. A. Arsenic (III) and arsenic(V) reactions with zerovalent iron corrosion products. Environ. Sci. Technol. 2002, 36, 5455-5461.
9. Appelo, C. A.; Weiden, M. J. J. V. D.; Tournassat, C.; Charlet, L. Surface complexation of ferrous iron and carbonate on ferrihydrite and the mobilization of arsenic. Environ. Sci. Technol. 2002, 36, 3096-3103.
10. Su, C.; Puls, R. W. In situ remediation of arsenic in simulated groundwater using zerovalent iron: Laboratory column tests on combined effects of phosphate and silicate. Environ. Sci. Technol. 2003, 37, 2582-2587.
11. Dixit, S.; Hering, J. G. Comparison of arsenic(V) and arsenic(III) sorption onto iron oxide minerals: Implications for arsenic mobility. Environ. Sci. Technol. 2003, 37, 4182-4189,
12. Raven, K. P.; Jain, A.; Loeppert, R. H. Arsenite and arsenate adsorption on ferrihydrite: Kinetics, equilibrium, and adsorption envelopes. Environ. Sci. Technol. 1998, 32, 344-349.
13. Waychunas, G. A.; Fuller, C. C.; Rea, B. A.; Davis, J. A. Wide-angle X-ray scattering (WAXS) study of "two-line" ferrihydrite structure: Effect of arsenate sorption and counterion variation and comparison with EXAFS results. Geochim. Cosmochim. Acta 1996, 60, 1765-1781.
14. Waychunas, G. A.; Davis, J. A.; Fuller, C. C. Geometry of sorbed arsenate on ferrihydrite and crystalline FeOOH: re-evaluation of EXAFS results and topological factors in predicting sorbate geometry, evidence for monodentate complexes. Geochim. Cosmochim. Acta 1995, 59, 3655-3661.
15. Waychunas, G. A.; Rea, B. A.; Fuller, C. C.; Davis, J. A. Surface-chemistry of ferrihydrite. 1. EXAFS studies of the geometry of coprecipitated and adsorbed arsenate. Geochim. Cosmochim. Acta 1993, 57, 2251-2269.
16. Fendorf, S.; Eick, M. J.; Grossl, P.; Sparks, D. L. Arsenate and chromate retention mechanisms on goethite: I. Surface structure. Environ. Sci. Technol. 1997, 31, 315-320.
17. Su, C.; Puls, R. W. Significance of iron (II, III) hydroxycarbonate green rust in arsenic remediation using zerovalent iron in laboratory column test. Environ. Sci. Technol. 2004, 38, 5224-5231.
18. Melitas, N.; Wang, J.; Conklin M.; O'Day, P.; Farrell, J. Understanding soluble arsenate removal kinetics by zerovalent iron media. Environ. Sci. Technol. 2002, 36, 2074-2081.
19. 6 edges. Geochim. Cosmochim. Acta 1995, 59, 3647-3653.
20. Fermi, E. A. Statistical method for the determination of some properties of atoms. II. Application to the periodic system of the elements. Z. Phys. 1928, 48, 73-79.
21. Thomas, L. H. The calculation of atomic fields. Proc. Cambridge Philos. Soc. 1926, 23, 542-548.
22. Hohenberg P.; Kohn, W. Inhomogeneous electron gas. Phys. Rev. B 1964, 136, 864-871.
23. Kohn, W.; Sham, L. Self-consistent equations including exchange and correlation effects. Phys. Rev. A 1965, 140, 1133-1138.
24. Wimmer, E. Computational materials design and processing: perspectives for atomistic approaches. Mater. Sci. Eng., B 1996, 37, 72-82.
25. Politzer, P.; Seminario, J. M.; Concha, M. C.; Murry, J. S. Some applications of local density functional theory to the calculation of reaction energetics. Theor. Chim. Acta 1993, 85, 127-136.
26. Dahl, J. P., Avery, J., Eds. Loacal Density Approximations in Quantum Chemsity and Solid State Physics; Plenum Press: New York, 1984.
27. Labonowski, J. K., Andzelm, J. W., Eds. Density Functional Methods in Chemistry; Springer-Verlag: New York, 1991.
28. Bauschlicher, C. W.; Ricca, A.; Partidge, H.; Langhoff, S. R. In Recent Advances in Density Funtional Methods. Part II; Chong, D. P., Ed.; World Scientific: Singapore, 1995.
29. Jonas, V.; Thiel, W. Theoretical study of the vibrational spectra on the transition metal carbonyls M(CO)6 [M = Cr, Mo, W], M(CO)5 [M = Fe, Ru, Os], and M(CO)4 [M = Ni, Pd, Pt]. J. Chem. Phys. 1995, 102, 8474-8484.
30. Durate, H. A.; Carvalho, S.; Paniago, E. B.; Almeida, W. B. Interaction of N-hydroxyacetamide with vanadate. A density functional study. J. Inorg. Biochem. 1998, 72, 71-77.
31. Torrent, M.; Deng, L.; Sola, M.; Ziegler, T. A density functional study of [2+3] versus [2+2] addition of ethylene to chromium-oxygen bonds in chromyl chloride. Inorg. Chem. 1998, 37, 1307-1314.
32. Neyman, K. M.; Rosch, N. Structural and vibrational properties of Ni(111)/NO adsorption complexes-ALCGTO-LDF model cluster investigation. Surf. Sci. 1994, 309, 1193-1199.
33. Matveev, A. V.; Neyman, K. M.; Pacchioni, G.; Rosch, N. Density functional study of M-4 clusters (M = Cu, Ag, Ni, Pd) deposited on the regular MgO(001) surface. Chem. Phys. Lett. 1999, 299, 603-612.
34. Sherman, D. M.; Randall, S. R. Surface complexation of arsenic(V) to iron(HI) hydroxides: Structural mechanism from Ab Initio molecular geometries and EXAFS spectroscopy. Geochim. Cosmochim. Acta 2003, 67, 4223-4230.
35. Leach, A. R. Molecular Modeling Principles and Applications, 2nd ed.; Prentice Hall: New York, 2001.
36. Dickson, R. M.; Becke, A. D. Basis-set-free local density-functional calculations of geometries of polyatomic molecules. J. Chem. Phys. 1993, 99, 3898-3905.
37. Andzelm, J.; Wimmer, E. Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies. J. Chem. Phys. 1992, 96, 1280-1303.
38. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. The performance of a family of density functional methods. J. Chem. Phys. 1993, 98, 5612-5626.
39. Zhou, M.; Wheeless, C. J. M.; Liu, R. Density fuctional theory study of vibrational spectra. 1. Performance of several density functional methods in predicting vibrational frequencies. Vib. Spectrosc. 1996, 12, 53-63.
40. Scheier, A. C.; Baker, J.; Andzelm, J. W. Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn-Sham equation using several density functionals. J. Comput. Chem. 1997, 18, 775-795.
41. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Weinheim, Germany, 2000.
42. Harris, J. Simplified method for calculating the energy of weakly interacting fragments. Phys. Rev. B 1984, 31, 1770-1779.
43. Averill, F. W.; Painter, G. S. Harris functional and related methods for calculating total energies in density-functional theory. Phys. Rev. B 1990, 41, 10344-10353.
44. Kobayashi, K.; Kurita, N.; Kumahora, H.; Tago, K. Molecular-bond-energy calculations based on the harris-functional approximation coupled with the generalized-gradient approximation. Phys. Rev. B 1992, 45, 11299-11304.
45. Yang, S. H. Ab Initio local-orbital density-functional method for transition metals and semiconductors. Phys. Rev. B 1998, 58, 1832-1838.
46. Sankey, O. F.; Demkov, A. A.; Windl, W.; Fritsch, J. H.; Lewis, J. P.; Fuentes-Cabrera, M. The application of approximate density functionals to complex systems. Int. J. Quantum Chem. 1998, 69, 327-340.
47. Bankhead, M.; Watson, G. W.; Hutching, G. J.; Scott, J.; Willock, D. J. Calculation of the energy profile for the fluorination of dichloromethane over an α-alumina catalyst. Appl Catal., A 2000, 200, 263-274.
48. Kubicki, J. D. Comparison of As(III) and As(V) complexation onto Al- and Fe-hydroxides. In Arsenic in the Environment, O'Day, P., Vlassopoulos, D., Benning, L., Eds.; American Chemical Society Symposium Series; American Chemical Society: Washington, DC, 2005; in press.
49. Delley, B. An all-electron numerical-method for solving the local density functional for polyatomic-molecules. J. Chem. Phys. 1990, 92, 508-517.
50. Accelrys, Inc. Material Studio 2.2, San Deigo, CA, 2001.
51. Delley, B. Fast calculation of electronstatics in crystals and large molecules. J. Phys. Chem. 1996, 100, 6107-6110.
52. Delley, B. Hardness conserving semilocal pseudopotentials. Phys. Rev. B 2002, 66, Art. No. 155125(1-9).
53. Perdew, J. P.; Wang, Y. Accurate and simple analytic representation of the electron gas correlation energy. Phys. Rev. B 1992, 45, 13244-13249.
54. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38, 3098-3100.
55. Lee, C.; Yang, W.; Parr, R. G. Development of the colle-salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37, 785-789.
56. Klampt, A. Conductor-like screening model for real solvents: A new approach to quantitative calculation of solvation phenomena. J. Phys. Chem. 1995, 99, 2224-2235.
57. Lewars, E. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics; Kluwer Academic Publishers: Norwell, MA, 2003.
58. Pourbaix, M. Atlas of Electrochemical Equilibria in Aqueous Solutions, 2nd ed.; National Association of Corrosion Engineers: Houston, TX, 1974.
59. Loomis, C. C.; Strandberg, M. W. P. Microwave spectrum of phosphine, arsine, and stibine. Phys. Rev. 1951, 81, 798-807.
60. Shimanouchi, T. Tables of Molecular Vibrational Frequencies Consolidated, Volume I; National Bureau of Standards: Washington, DC, 1972; pp 1-160.
61. 3+ coordination sites in iron oxides: Applications to spectra, bonding and magnetism. Phys. Chem. Miner. 1985, 12, 161-175.
62. Ziegler, T.; Li, J. Bond energies for cationic bare metal hydrides of the first transition series: A challenge to density functional theory. Can. J. Chem. 1994, 72, 783-789.
63. -. J. Chem. Phys. 2000, 113, 7306-7316.
64. Tossel, J. A. Theoretical studies on arsenic oxide and hydroxide species in minerals and aqueous solution. Geochim. Cosmochim. Acta 1997, 61, 1613-1623.
65. Barone, V.; Cossi, M. A new definition of cavities for the computation of solvation free energies by the polarizable continuum model. J. Chem. Phys. 1997, 107, 3210-3221.