Hybridization-reactivity relationship in Pb(II) adsorption on α-Al2O3-water interfaces: A DFT Study

Journal of Physical Chemistry C

Volumn 115, Issue 10, 2011, Pages 4008-4021

  Mason, Sara E ^a,c   Trainor, Thomas P ^b   Chaka, Anne M ^a  

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

^b UNIVERSITY OF ALASKA FAIRBANKS   (United States)

^c E11 SSH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ADSORPTION STUDIES; BOND REARRANGEMENT; CATION COORDINATION; DFT STUDY; IN-PLANE; INTERACTIONS WITH SURFACES; MINERAL-WATER INTERFACE; ORBITAL CONTRIBUTION; OUT-OF-PLANE; OXYGEN FUNCTIONAL GROUPS; PB ADSORPTIONS; SURFACE HYDROGEN; WATER INTERFACE;

ADSORPTION; ALUMINUM; DENSITY FUNCTIONAL THEORY; FUNCTIONAL GROUPS; HYDROGEN; HYDROGEN BONDS; OXYGEN; POSITIVE IONS;

LEAD;

EID: 79953196534     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp108201f     Document Type: Article

References (107)

1. Henrick, V. E.; Cox, P. A. The surface science of metal oxides; Cambridge University Press: Cambridge, 1994.
2. Diebold, U.; Li, S. C.; Schmid, M. Annu. Rev. Phys. Chem. 2010, 61, 129-48
3. Al-Abadleh, H. A.; Grassian, V. H. Surf. Sci. Rep. 2003, 52, 63-161
4. Pirkanniemi, K.; Sillanpaa, M. Chemosphere 2002, 48, 1047-60
5. Brown, G. E., Jr.; Henrich, V. E.; Casey, W. H.; Clark, D. L.; Eggleston, C.; Felmy, A.; Goodman, D. W.; Gratzel, M.; Maciel, G.; McCarthy, M.; Nealson, K. H.; Sverjensky, D. A.; Toney, M. F.; Zachara, J. M. Chem. Rev. 1999, 99, 77-174
6. Weiss, W.; Ranke, W. Prog. Surf. Sci. 2002, 70, 1-151
7. Freund, H. J.; Baumer, M.; Kuhlenbeck, H. Adv. Surf. Sci. 2000, 45, 333-84
8. Hochella, M. F., Jr.; Lower, S. K.; Maurice, P. A.; Penn, R. L.; Sahai, N.; Sparks, D. L.; Twining, B. S. Science 2008, 319, 1631-35
9. Waychunas, G.; Kim, C. S.; Banfield, J. F. J. Nanopart. Res. 2005, 7, 409-33
10. Sparks, D. L. Elements 2005, 1, 193-7
11. Chen, H.-Y.; Sachtler, W. M. H. Catal. Lett. 1998, 50, 125-30
12. Zhang, Y.; Flytzani-Stephanopoulos, M. J. Catal. 1996, 164, 131-45
13. Neylon, M. K.; Castagnola, M. J.; Castagnola, N. B.; Marshall, C. L. Catal. Today 2004, 96, 53-60
14. http://www.atsdr.cdc.gov (accessed August, 2008).
15. Ostergren, J. D.; Brown, G. E., Jr.; Parks, G. A.; Tingle, T. N. Environ. Sci. Technol. 1999, 33, 1627-36
16. Knozinger, H.; Ratnasamy, P. Catal. Rev.-Sci. Eng. 1978, 17, 31-70
17. Kasprzyk-Hordern, B. Adv. Colloid Interface Sci. 2002, 110, 19-48
18. Ahn, J.; Rabalais, J. W. Surf. Sci. 1997, 388, 121-131
19. Liu, P.; Kendelewicz, T.; Brown, G. E., Jr.; Nelson, E. J.; Chambers, S. A. Surf. Sci. 1998, 417, 53-65
20. Niu, C.; Shepherd, K.; Martini, D.; Tong, J.; Kelber, J. A.; Jennison, D. R.; Bogicevic, A. Surf. Sci. 2000, 465, 163-76
21. Eng, P. J.; Trainor, T. P.; Brown, G. E., Jr.; Waychunas, G. A.; Newville, M.; Sutton, S. R.; Rivers, M. L. Science 2000, 288, 1029-33
22. Trainor, T. P.; Eng, P. J.; Brown, G. E., Jr.; Robinson, I. K.; Santis, M. D. Surf. Sci. 2002, 496, 238-50
23. Zhang, L.; Tian, C.; Waychunas, G.; Shen, R. J. Am. Chem. Soc. 2008, 130, 7686-94
24. Braunschweig, B.; Eissner, S.; Daum, W. J. Phys. Chem. C 2008, 112, 1751-54
25. Catalano, J. G.; Park, C.; Zhang, Z.; Fenter, P. Langmuir 2006, 22, 4668-73
26. Thomas, A.; Richardson, H. J. Phys. Chem. C 2008, 112, 20033-37
27. Catalano, J. G. J. Phys. Chem. C 2010, 114, 6624-30
28. Hass, K. C.; Schneider, W. F.; Curioni, A.; Andreoni, W. Science 1998, 282, 265-8
29. Felice, R. D.; Northrup, J. E. Phys. Rev. B 1999, 60, 16287R-90R
30. Wang, X.-G.; Chaka, A.; Scheffler, M. Phys. Rev. Lett. 2000, 84, 3650-3
31. Lodziano, Z.; Nørshov, J. K.; Stoltze, P. J. Chem. Phys. 2003, 118, 11179-88
32. Arrouvel, C.; Diawara, B.; Costa, D.; Marcus, P. J. Phys. Chem. C 2007, 111, 18164-73
33. Digne, M.; Sautet, P.; Raybaud, P.; Euzen, P.; Toulhoat, H. J. Catal. 2002, 211, 1-5
34. Marmier, A.; Parker, S. C. Phys. Rev. B 2004, 69, 115409-1-4
35. Meyer, R.; Ge, Q.; Lockmeyer, J.; Yeates, R.; Lemanski, M.; Reinalda, D.; Neurock, M. Surf. Sci. 2007, 601, 134-45
36. Ranea, V. A.; Schneider, W. F.; Carmichael, I. Surf. Sci. 2008, 602, 268-75
37. Ranea, V. A.; Carmichael, I.; Schneider, W. F. J. Phys. Chem. C 2009, 113, 2149-58
38. Briquet, L. G. V.; Catlow, C. R. A.; French, A. A. J. Phys. Chem. C 2009, 113, 16747-56
39. Pauling, L.; Hendricks, S. B. J. Am. Chem. Soc. 1925, 47, 781
40. Guo, J.; Ellis, D. E.; Lam, D. J. Phys. Rev. B 1992, 45, 13647-13656
41. Ruberto, C.; Yourdshahyan, Y.; Lundqvist, B. I. Phys. Rev. B 2003, 67, 195412-195430
42. Verdozzi, C.; Jennison, D. R.; Schultz, P. A.; Sears, M. P. Phys. Rev. Lett. 1999, 82, 799-802
43. Gomes, J. R. B.; de, P. R.; Moreira, I.; Reinhardt, P.; Wander, A.; Searle, B. G.; Harrison, N. M.; Illas, F. Chem. Phys. Lett. 2001, 341, 412-8
44. Godin, T.; Lafemina, J. Phys. Rev. B 1994, 49, 7691-96
45. Manassidis, I.; Devita, A.; Gillan, M. Surf. Sci. 1993, 285, L517-L521
46. Guenard, P.; Renaud, G.; Barbier, A.; Gautier-Soyer, M. Surf. Rev. Lett. 1998, 5, 321-4
47. Walters, C.; McCarty, K.; Soares, E.; Van Hove, M. Surf. Sci. 2000, 464, L732-L738
48. Toofan, J.; Watson, P. R. Surf. Sci. 1998, 401, 162-72
49. Lauritsen, J. V.; Jensen, M. C. R.; Venkataramami, K.; Hinemann, B.; Helveg, S.; Clausen, B. S.; Besenbacher, F. Phys. Rev. Lett. 2009, 103, 076103-1-4
50. Gignac, W. J.; Williams, R. S.; Kowalczyk, S. Phys. Rev. B 1985, 32, 1237-47
51. Schildbach, M. A.; Hamza, A. V. Surf. Sci. 1993, 282, 306-22
52. Brown, G. E., Jr. Science 2001, 294, 67-70
53. Chambers, S. A.; Droubay, T.; Jennison, D. R.; Mattsson, T. R. Science 2002, 297, 827-31
54. Hass, K. C.; Schneider, W. F.; Curioni, A.; Andreoni, W. J. Phys. Chem. B 2000, 104, 5527-40
55. Mason, S. E.; Iceman, C. R.; Trainor, T. P.; Chaka, A. M. Phys. Rev. B 2010, 81, 125423-1-16
56. Lo, C. S.; Tanwar, K. S.; Chaka, A. M.; Trainor, T. P. Phys. Rev. B 2007, 75, 075425-1-15
57. Hiemstra, T.; Van Riemsdijk, W.; Bolt, G. H. J. Colloid Interface Sci. 1989, 133, 91-104
58. Hiemstra, T.; Yong, H.; Van Riemsdijk, W. J. Colloid Interface Sci. 1996, 184, 680-92
59. Pauling, L. J. Am. Chem. Soc. 1929, 51, 1010-1026
60. Brown, I. D.; Shannon, R. Acta Crystallogr. 1973, A 29, 266-82
61. Brown, I. D.; Wu, K. K. Acta Crystallogr. 1976, B32, 1957-9
62. Brown, I. D.; Altermatt, D. Acta Crystallogr. 1985, B 41, 244-47
63. Brown, I. D. The Chemical Bond in Inorganic Chemistry: The Bond Valence Model; Oxford University Press: Oxford, 2002.
64. Brown, I. D. Chem. Rev. 2009, 109, 6858-6919
65. Bargar, J. R.; Towle, S. N.; Brown, G. E., Jr.; Parks, G. A. J. Colloid Interface Sci. 1997, 185, 473-92
66. Catalano, J. G.; Trainor, T. P.; Eng, P. J.; Waychunas, G. A.; Brown, G. E., Jr. Geochim. Cosmochim. Acta 2005, 69, 3555-72
67. Ha, J.; Trainor, T.; Farges, F.; Brown, G., Jr. Langmuir 2009, 25, 5574-85
68. Sverjensky, D. A.; Fukushi, K. Geochim. Cosmochim. Acta 2006, 70, 3778-802
69. Rossberg, A.; Ulrich, K. U.; Weiss, S.; Tsushima, S.; Hiemstra, T.; Scheinost, A. C. Environ. Sci. Techmol. 2009, 43, 1400-06
70. Bargar, J. R.; Towle, S. N.; Brown, G. E., Jr.; Parks, G. A. Geochim. Cosmochim. Acta 1996, 61, 3541-7
71. Bargar, J. R.; Brown, G. E., Jr.; Parks, G. A. Geochim. Cosmochim. Acta 1997, 61, 2617-37
72. Bargar, J. R.; Trainor, T. P.; Fitts, J. P.; Chambers, S. A.; Brown, G. E., Jr. Langmuir 2004, 20, 1667-73
73. Bargar, J. R.; Brown, G. E., Jr.; Parks, G. A. Geochim. Cosmochim. Acta 1997, 61, 2639-52
74. Brown, G. E., Jr.; Trainor, T. P.; Chaka, A. M. Geochemistry of mineral surfaces and factors affecting their chemical reactivity. Chemical bonding at surfaces and interfaces; Elsevier: New York, 2007; pp 447 - 509.
75. Mason, S. E.; Iceman, C. R.; Tanwar, K. S.; Trainor, T. P.; Chaka, A. M. J. Phys. Chem. C 2009, 113, 2159-70
76. Zhang, Z.; Fenter, P.; Kelly, S. D.; Catalano, J. G.; Bandura, A. V.; Kubicki, J. D.; Sofo, J. O.; Wesolowski, D. J.; Machesky, M. L.; Sturchio, N. C.; Bedzyk, M. J. Geochim. Cosmochim. Acta 2006, 70, 4039-56
77. Hattori, T.; Saito, T.; Ishida, K.; Scheinost, A. C.; Tsuneda, T.; Nagasaki, S.; Tanaka, S. Geochim. Cosmochim. Acta 2009, 73, 5975-88
78. Yin, S.; Ellis, D. E. Surf. Sci. 2009, 603, 736-46
79. Kwon, K. D.; Refson, K.; Sposito, G. Geochim. Cosmochim. Acta 2010, 74, 6731-40
80. Ponnurangam, S.; Chernyshova, I. V.; Somasundaran, P. J. Phys. Chem. C 2010, 114, 16517-24
81. Chernyshova, I. V.; Ponnurangam, P.; Somasundaran, P. Phys. Chem. Chem. Phys. 2010, 12, 14045-56
82. 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.
83. Delley, B. J. Chem. Phys. 1990, 92, 508-17
84. Delley, B. J. Chem. Phys. 2000, 113, 7756-64
85. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-8
86. Wyckoff, R. W. G. Crystal Structures; John Wiley and Sons: New York, 1964; Vol. 2.
87. Hinnemann, B.; Carter, E. A. J. Phys. Chem. C 2007, 111, 7105-26
88. Mason, S. E.; Sokol, E. A.; Cooper, V. R.; Rappe, A. M. J. Phys. Chem. A 2009, 113, 4134-37
89. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
90. Morel, F. M. M.; Hering, J. G. Principles and applications of aquatic chemistry; JohnWiley and Sons: New York, 1993.
91. Salmeron, M.; Bluhm, H.; Tatarkhanov, M.; Ketteleer, G.; Shimizu, T. K.; Mugarza, A.; Deng, X.; Herranz, T.; Yamamoto, S.; Nilsson, A. Faraday Discuss. 2009, 141, 221-9
92. Wander, M.; Clark, A. Inorg. Chem. 2008, 47, 8233-41
93. Bhattacharjee, A.; Hofer, T. S.; Pribil, A. B.; Randolf, B. R.; Lim, L.; Lichtenberger, A. F.; Rode, B. M. J. Phys. Chem. B 2009, 113, 13007-13
94. Pye, C. C. J. Mol. Struct.-Theochem 2009, 913, 210-14
95. Leung, K.; Rempe, S.; von Lilienfeld, O. A. J. Chem. Phys. 2009, 130, 204507-1-11
96. Wander, M. C. F.; Rustad, J. R.; Casey, W. H. J. Phys. Chem. A 2010, 114, 1917-25
97. Gourlaouen, C.; Gerard, H.; Parisel, O. Chem.-Eur. J. 2006, 12, 5024-32
98. Hofer, T. S.; Rode, B. M. J. Chem. Phys. 2004, 121, 6406-11
99. Benjelloun, A. T.; Daoudi, A.; Chermette, H. J. Chem. Phys. 2004, 121, 7207-21
100. Mason, S. E.; Grinberg, I.; Rappe, A. M. J. Phys. Chem. C 2008, 112, 1963-66
101. Tanwar, K. S.; Catalano, J. G.; Petitto, S. C.; Ghose, S. K.; Eng, P. J.; Trainor, T. P. Surf. Sci. Lett. 2007, 601, L59-L64
102. Catalano, J. G.; Fenter, P.; Park, C. Geochim. Cosmochim. Acta 2007, 71, 5313-24
103. Watson, G. W.; Parker, S. C.; Kresse, G. Phys. Rev. B 1999, 59, 8481-6
104. 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, 157403-1-4
105. Hoffman, R. Rev. Mod. Phys. 1988, 60, 601-28
106. Trinquier, G.; Hoffmann, R. J. Phys. Chem. 1984, 88, 6696-6711
107. Burdett, J. K.; Hawthorne, F. C. Am. Mineral. 1993, 78, 884-92