Pb(II) adsorption on isostructural hydrated alumina and hematite (0001) surfaces: A DFT Study

Journal of Physical Chemistry C

Volumn 113, Issue 6, 2009, Pages 2159-2170

  Mason, Sara E ^a   Iceman, Christopher R ^b   Tanwar, Kunaljeet S ^b   Trainor, Thomas P ^b   Chaka, Anne M ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^b UNIVERSITY OF ALASKA FAIRBANKS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; ADSORPTION ENERGIES; ADSORPTION OF PB; AQUEOUS INTERFACES; BONDING INTERACTIONS; COMPLEX CHEMISTRIES; DFT STUDIES; ENVIRONMENTAL ISSUES; EXPERIMENTAL STUDIES; HYDROGEN BONDING NETWORKS; HYDROXYLATED SURFACES; ISOSTRUCTURAL; MOLECULAR BASIS; MOLECULAR LEVELS; NANO-SCALE METALS; PB ADSORPTIONS; PERIODIC DENSITY FUNCTIONAL THEORIES; PHYSICAL AND CHEMICAL CHARACTERISTICS; SITE PREFERENCES; THEORETICAL INVESTIGATIONS; WATER-OXIDE INTERFACES;

DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; HEMATITE; HYDRATES; HYDRATION; HYDROGEN; HYDROGEN BONDS; IRON ORES; LEAD; LEAD ALLOYS; METALLIC COMPOUNDS; MINERALS; OXIDE MINERALS; PHASE INTERFACES; PROBABILITY DENSITY FUNCTION; SILICA; STOICHIOMETRY; SURFACE CHEMISTRY; WATER ABSORPTION;

HYDRATED ALUMINA;

EID: 65249129899     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp807321e     Document Type: Article

References (98)

1. http://www.atsdr.cdc.gov.
2. Brown, G. E., Jr.; Foster, A. L.; Ostergren, J. D. Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 3388.
3. Ostergren, J.; Brown, G., Jr.; Parks, G.; Tingle, T. Environ. Sci. Technol. 1999, 33, 1627.
4. Hochella, M. F., Jr.; Lower, S.; Maurice, P. A.; Penn, R. L.; Sahai, N.; Sparks, D.; Twining, B. Science 2008, 319, 1631.
5. Sparks, D. Elements 2005, 1, 193.
6. Hiemstra, T.; Yong, H.; Van Riemsdijk, W. Langmuir 1999, 15, 5942.
7. Brown, G. E., Jr.; Henrich, V. E.; Casey, W.; Clark, D.; Eggleston, C.; Felmy, A.; Goodman, D.; Gratzel, M.; Maciel, G.; McCarthy, M.; Nealson, K. Chem. Rev. 1999, 99, 77.
8. Brown, G. E., Jr., Trainor, T. and Chaka, A. In Chemical bonding at surfaces and interfaces; Nilsson, A., Pettersson, L., Nørskov, J., Eds.; Elsevier: Amsterdam, 2007; pp 547-509.
9. Chambers, S. A.; Droubay, T.; Jennison, D.; Mattsson, T. Science 2002, 297, 827.
10. Niu, C.; Shepherd, K.; Martini, D.; Tong, J.; Kelber, J.; Jennison, D.; Bogicevic, A. Surf. Sci. 2000, 465, 163.
11. Henderson, M. Surf. Sci. Rep. 2002, 46, 5.
12. Kasprzyk-Hordern, B. Adv. Colloid Interface Sci. 2002, 110, 19.
13. Lo, C. S.; Tanwar, K. S.; Chaka, A. M.; Trainor, T. P. Phys. Rev. B 2007, 75, 075425.
14. Manceau, A.; Boisset, M.-C.; Sarret, G.; Hazemann, J.-L.; Mench, M.; Cambier, P.; Prost, R. Environ. Sci. Technol. 1996, 30, 1540.
15. Martínez, C. E.; McBride, M. Environ. Sci. Technol. 1999, 33, 745.
16. Elzinga, E.; Peak, D.; Sparks, D. Geochim. Cosmochem. Acta 2001, 65, 2219.
17. Dong, D.; Nelson, Y.; Lion, L.; Shuler, M.; Ghiorse, W. Water Res. 2000, 34, 427.
18. Villalobos, M.; Trotz, M.; Leckie, J. Environ. Sci. Technol. 2001, 35, 3849.
19. Schwertmann, U. Plant Soil 1991, 130, 1.
20. Stipp, S.; Hansen, M.; Kristensen, R.; Hochella, M.; Bennedsen, L.; Dideriksen, K.; Balic-Zunic, T.; Leonard, D.; Mathieu, H. Chem. Geol. 2002, 190, 321.
21. Sposito, G. Chimia 1989, 43, 169.
22. Stumm, W.; Morgan, J. Aquatic Chemistry; Wiley: New York, 1996.
23. Brown, G. E., Jr.; Parks, G. Int. Geol. Rev. 2001, 43, 963.
24. Brown, G. E., Jr.; Sturchio, N. Appl. Synchrotron Radiat. Low-Temp. Geochem. Environ. Sci. 2002, 49, 1.
25. Schindler, P. In Adsorption of Inorganics at Solid-Liquid Interfaces; Anderson, M., Rubin, A., Eds.; Ann Arbor Science Publishers, Inc.: Ann Arbor, MI, 1981; pp 1-49.
26. Hayes K.; Katz, L. In Physics and Chemistry of Mineral Surfaces; Brady, P., Ed.; CRC Press: Boca Raton, FL, 1996; pp 147-223.
27. Dzomback, D. A. and Morel, F., Surface Complexation Modeling; Hydrous Ferric Oxide (John Wiley and Sons, New York, 1990).
28. Bargar, J. R.; Brown, G. E., Jr.; Parks, G. A. Geochim. Cosmochim. Acta 1997, 61, 2639.
29. Ostergren, J.; Trainor, T.; Bargar, J.; Brown, G., Jr.; Parks, G. J. Colloid Interface Sci. 2000, 225, 466.
30. Bargar, J. R.; Brown, G. E., Jr.; Parks, G. A. Geochim. Cosmochim. Acta 1997, 61, 2617.
31. Bargar, J. R.; Towle, S. N.; Brown, G. E., Jr.; Parks, G. A. Geochim. Cosmochim. Acta 1996, 61, 3541.
32. Bargar, J. R.; Trainor, T. P.; Fitts, J. P.; Chambers, S. A.; Brown, G. E., Jr. Langmuir 2004, 20, 1667.
33. Trainor, T.; Templeton, A.; Parks, G. B. G. Langmuir 2002, 18, 5782.
34. Templeton, A. S.; Trainor, T. P.; Traina, S. J.; Spormann, A. M.; Brown, G. E., Jr. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 11897.
35. Yoon, T.; Trainor, T.; Eng, P.; Bargar, J.; Brown, G., Jr. Langmuir 2005, 21, 4503.
36. Bargar, J. R.; Towle, S. N.; Brown, G. E., Jr.; Parks, G. A. J. Colloid Interface Sci. 1997, 185, 473.
37. Liu, P.; Kendelewicz, T.; Brown, G. E., Jr.; Nelson, E. J.; Chambers, S. A. Surf. Sci. 1998, 417, 53.
38. Reference deleted in revision.
39. Zhang, L.; Tian, C.; Waychunas, G.; Shen, R. J. Am. Chem. Soc. 2008, 130, 7686.
40. Yin, S.; Ma, X.; Ellis, D. E. Surf. Sci. 2007, 601, 2426.
41. Zarzycki, P. Appl. Surf. Sci. 2007, 253, 7604.
42. Chambers, S. A.; Yi, S. Surf. Sci. 1999, 439, L785.
43. Thevuthasan, S.; Kim, Y.; Yi, S.; Chambers, S.; Morais, J.; Denecke, R.; Fadley, C.; Liu, P.; Kendelewicz, T.; Brown, G., Jr. Surf. Sci. 1999, 425, 276.
44. Wang, X. G.; Weiss, W.; Shaikhutdinov, S. K.; Ritter, M.; Petersen, M.; Wagner, F.; Schlogl, R.; Scheffler, M. Phys. Rev. Lett. 1998, 81, 1038.
45. Wasserman, E.; Rustad, J.; Felmy, A.; Hay, B.; Halley, J. Surf. Sci. 1997, 385, 217.
46. Ruberto, C.; Yourdshahyan, Y.; Lundqvist, B. I. Phys. Rev. B 2003, 67, 195412.
47. Verdozzi, C.; Jennison, D. R.; Schultz, P. A.; Sears, M. P. Phys. Rev. Lett. 1999, 82, 799.
48. Wang, X.-G.; Chaka, A.; Scheffler, M. Phys. Rev. Lett. 2000, 84, 3650.
49. Hass, K. C.; Schneider, W. F.; Curioni, A.; Andreoni, W. Science 1998, 282, 265.
50. Hass, K. C.; Schneider, W. F.; Curioni, A.; Andreoni, W. J. Phys. Chem. B 2000, 104, 5527.
51. Godin, T.; Lafemina, J. Phys. Rev. B 1994, 49, 7691.
52. Manassidis, I.; Devita, A.; Gillan, M. Surf. Sci. 1993, 285, L517.
53. Guenard, P.; Renaud, G.; Barbier, A.; Gautier-Soyer, M. Surf. Rev. Lett. 1998, 5, 321.
54. Walters, C.; McCarty, K.; Soares, E.; Van Hove, M. Surf. Sci. 2000, 464, L732.
55. Toofan, J.; Watson, P. R. Surf. Sci. 1998, 401, 162.
56. Noguera, C. J. Phys.-Condensed Matter 2000, 31, R367.
57. Ketteler, G.; Weiss, W.; Ranke, W. Surf. Rev. Lett. 2001, 8, 661.
58. Shaikhutdinov, S.; Weiss, W. Surf. Sci. 1999, 432, L627.
59. Lemire, C.; Bertarione, S.; Zecchina, A.; Scarano, D.; Chaka, A. M.; Shaikhutdinov, S.; Freund, H.-J. Phys. Rev. Lett. 2005, 94, 166101-1.
60. Barbier, A.; Stierle, A.; Kasper, N.; Buittet, M.-J.; Jupille, J. Phys. Rev. B 2007, 75, 233406.
61. Jarvis, E. A. A.; Chaka, A. M. Surf. Sci. 2007, 601, 1909.
62. Bergermayer, W.; Schweiger, H.; Wimmer, E. Phys. Rev. B 2004, 69, 195409.
63. Rohrbach, A.; Hafner, J.; Kresse, G. Phys. Rev. B 2004, 70, 125426.
64. Reuter, K.; Scheffler, M. Phys. Rev. B 2002, 65, 035406.
65. Sun, Q.; Reuter, K.; Scheffler, M. Phys. Rev. B 2003, 67, 205424.
66. Eggleston, C. M.; Stack, A. G.; Rosso, K. M.; Higgins, S. R.; Bice, A. M.; Boese, S. W.; Pribul, E. D.; Nichols, J. J. Geochim. Cosmochim. Acta 2003, 67, 985.
67. Becker, U.; Hochella, M.; Apra, E. Am. Mineral. 1995, 81, 1301.
68. Venema, P.; Hiemstra, T.; Weidler, P.; van Riemsdijk, W. J. Colloid Interface Sci. 1998, 198, 282.
69. Trainor, T. P.; Chaka, A. M.; Eng, P. J.; Newville, M.; Waychunas, G. A.; Catalano, J. G.; Brown, G. E., Jr. Surf. Sci. 2004, 573, 204.
70. Eng, P. J.; Trainor, T. P.; Brown, G., Jr.; Waychunas, G. A.; Newville, M.; Sutton, S. R.; Rivers, M. L. Science 2000, 288, 1029.
71. Meyer, R.; Ge, Q.; Lockmeyer, J.; Yeates, R.; Lemanski, M.; Reinalda, D.; Neurock, M. Surf. Sci. 2007, 601, 134.
72. Hinnemann, B.; Carter, E. A. J. Phys. Chem. C 2007, 111, 7105.
73. Rollmann, G.; Rohrbach, A.; Entel, P.; Hafner, J. Phys. Rev. B 2004, 69, 165107.
74. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
75. Delley, B. J. Chem. Phys. 1990, 92, 508.
76. Delley, B. J. Chem. Phys. 2000, 18, 7756.
77. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
78. Crystal Structures; John Wiley and Sons: New York, 1964; Vol. 2.
79. Finger, L. W.; Hazen, R. M. J. Appl. Phys. 1980, 51, 5362.
80. Lie, D. R., Ed.; CRC Handbook of Chemistry and Physics, 85th ed.; CRC Press: Boca Raton, FL, 2004.
81. Leciejewicz, J. Acta Crystallogr. 1961, 14, 1304.
82. Harada, H.; Sasa, Y.; Uda, M. J. Appl. Crystallogr. 1981, 14, 141.
83. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
84. Delley, B. Int. J. Quantum Chem. 1998, 69, 423.
85. Delley, B. Phys. Rev. B 2002, 65, 155125.
86. Benjelloun, A.; Daoudi, A.; Chermette, H. J. Chem. Phys. 2005, 122, 154304.
87. Benjelloun, A.; Daoudi, A.; Chermette, H. J. Chem. Phys. 2004, 121, 7207.
88. Benjelloun, A.; Daoudi, A.; Chermette, H. Mol. Phys. 2005, 103, 317.
89. Walsh, A.; Watson, G. W. J. Solid State Chem. 2005, 178, 1422.
90. Payne, D.; Egdell, R. G.; Law, D.; Glans, P. A.; Learmonth, T.; Guo, K. E. S. J.; Walsh, A.; Watson, G. W. Phys. Rev. Lett. 2006, 96, 157403.
91. Brown, I.; Shannon, R. Acta Cryst. A 1973, 29, 266.
92. Hoffman, R. Rev. Mod. Phys. 1988, 60, 601.
93. Lodziano, Z.; Nørshov, J. K.; Stoltze, P. J. Chem. Phys. 2003, 118, 11179.
94. Felice, R. D.; Northrup, J. E. Phys. Rev. B 1999, 60, 16287R.
95. Payne, D.; Egdell, R. G.; Walsh, A.; Watson, G. W.; Guo, J.; Glans, P. A.; Learmonth, T.; Smith, K. E. Phys. Rev. Lett. 2006, 96, 157403.
96. Certain commercial software is identified in this paper to foster understanding. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the software identified is necessarily the best available for the purpose.
97. For each oxide, we observe no appreciable differences in PDOS on the 1D2U and 2D1U surfaces, and report only the former here.
98. d for our large periodic systems as computed in DMol3 are necessarily computed without converged k-point sampling, and on a sparse numerical grid. The resulting visualization is qualitatively useful in understanding Pb sorption, but is not adequate for quantitative measurement of electronic properties.