Computational study of proton binding at the rutile/electrolyte solution interface

Journal of Physical Chemistry C

Volumn 111, Issue 21, 2007, Pages 7692-7703

  Zarzycki, Piotr ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

BORKOVEC POTENTIAL; CONDUCTOR LIKE SCREENING MODEL; PROTON BINDING;

ADSORPTION ISOTHERMS; BINDING SITES; COMPUTATIONAL METHODS; COMPUTER SIMULATION; MINERALS; MONTE CARLO METHODS; PROTONS; QUANTUM CHEMISTRY; THERMAL EFFECTS;

INTERFACES (MATERIALS);

EID: 34250361497     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp066278g     Document Type: Article

References (78)

1. Lyklema, J. Fundamentals of Interface and Colloid Science; Academic Press: London, 1995.
2. Van Riemsdijk, W. H.; De Wit, J. C. M.; Koopal, L. K.; Bolt, G. H. J. Colloid Interface Sci. 1987, 116, 511.
3. Davis, J. A.; Leckie, R. O. J. Colloid Interface Sci. 1978, 63, 90.
4. Hiemstra, T.; Van Riemsdijk, W. H.; Bolt, G. H. J. Colloid Interface Sci. 1989, 133, 91.
5. Hiemstra, T.; Van Riemsdijk, W. H. J. Colloid Interf. Sci. 1996, 179, 488.
6. Hiemstra, T.; Venema, P.; Van Riemsdijk, W. H. J. Colloid Interf. Sci. 1996, 184, 680.
7. Venema, P.; Hiemstra, T.; Weidler, P. G.; Van Riemsdijk, W. H. J. Colloid Interf. Sci. 1998, 198, 282.
8. Brown, I. D.; Altermatt, D. Acta. Crystallogr., Sect. B 1985, 32, 1957.
9. Diebold, U. Surf. Sci. Rep. 2003, 43, 53.
10. Linsebigler, A. L.; Lu, G.; Yates, J. T. Chem. Rev. 1995, 95, 735.
11. Karvinen, S. Surf. Sci. 2003, 5, 811.
12. Muscat, J.; Swamy, V.; Harrison, N. M. Phys. Rev. B 2002, 65, 224112.
13. Swamy, V.; Gale, J. D.; Dubrovinsky, L. S. J. Phys. Chem. Solids 2001, 62, 887.
14. Sorantin, P. I.; Schwarz, K. Inorg. Chem. 1992, 31, 567.
15. Ramamoorthy, M.; Vanderbilt, D. Phys. Rev. B 1994, 49, 16721.
16. Purton, J.; Bullet, D. W.; Oliver, P. M.; Parker, S. C. Surf. Sci. 1995, 336, 166.
17. Samorjai, G. A. Chem. Rev. 1996, 96, 1223.
18. Dovesi, R.; Civalleri, B.; Orlando, R.; Roetti, C.; Sauders, V. R. Ab Initio Quantum Simulation in Solid State Chemistry; In Reviews in Computational Chemistry; Lipkowitz, K. B., Larter, R., Cundari, T. R., Eds.; Willey & Sons: New York, 2005; vol. 21.
19. Goniakowski, J.; Noguera, C. Surf. Sci. 1995, 323, 129.
20. Somorjai, G. A. Introduction to Surface Chemistry and Catalysis; J. Wiley & Sons: New York, 1994.
21. Gulseren, O.; James, R.; Bullett, D. W. Surf. Sci. 1997, 150, 337-379.
22. Chung, Y. W.; Lo, W. J.; Somorjai, G. A. Surf. Sci. 1977, 64, 588.
23. Lindan, P. J. D.; Harrison, N. M. Surf. Sci. 2001, 479, 375.
24. Lindan, P. J. D.; Harrison, N. M.; Holender, J. M.; Gillan, M. J.; Payne, M. C. Surf. Sci. 1996, 364, 431.
25. Sander, M.; Engel, T. Surf. Sci. 1994, 302, 263.
26. Ramamoorthy, M.; King-Smith, R. D.; Vanderbilt, D. Phys. Rev. B 1994, 49, 7709.
27. Wang, S.-G.; Wen, X.-D.; Cao, D.-B.; Li, Y.-W.; Wang, J.; Jiao, H. Surf. Sci. 2005, 577, 69.
28. Stashans, A.; Lunell, S.; Grimes, R. W. J. Phys. Chem. Solids 1996, 57, 1293.
29. Muscat, J.; Harrison, N. M. Surf. Sci. 2000, 446, 119.
30. Langel, W. Surf. Sci. 2002, 496, 141.
31. Gillan, M. J.; Goniakowski, J. Surf. Sci. 1996, 350, 145.
32. Goniakowski, J.; Gillan, M. J. Surf. Sci. 1996, 350, 145.
33. Lindan, P. J. D.; Harrison, N. M.; Holender, J. M.; Gillan, M. J. Chem. Phys. Lett. 1996, 261, 246.
34. Henderson, M. A. Surf. Sci. 1996, 355, 151.
35. Schaub, R.; Thostrup, P.; Lopez, N.; Lgsgaard, E.; Stensgaard, I.; Nirskov, J. K.; Besenbacher, F. Phys. Rev. Lett. 2001, 87, 266104/1.
36. Stefanovich, E. V.; Truong, T. N. Chem. Phys. Lett. 1999, 299, 623.
37. Bates, S.; Kresse, G.; Gillan, M. Surf. Sci. 1998, 409, 336.
38. Bates, S.; Kresse, G.; Gillan, M. J. Phys. Chem. B1998, 102, 2017.
39. Stumm, W.; Morgan, J. J. Aquatic Chemistry. Chemical Equilibria and Rates in Natural Waters; Wiley: New York, 1996.
40. Badura, A. V.; Sykes, D. G.; Shapovalov, V.; Troung, T. N.; Kubicki, J. D.; Evarestov, R. A. J. Phys. Chem. B 2004, 108, 7844.
41. Prědota, M.; Bandura, A. V.; Cummings, P. T.; Kubicki, J. D.; Wesolowski, D. J.; Chialvo, A. A.; Machesky, M. L. J. Phys. Chem. B 2004, 108, 12049.
42. Zhang, Z.; Fenter, P.; Cheng, L.; Sturchio, N. C.; Bedzyk, M. J.; Prědota, M.; Bandura, A.; Kubicki, J. D.; Lvov, S. N.; Cummings, P. T.; Chialvo, A. A.; Ridley, M. K.; Béneézeth, P.; Anovitz, L.; Palmer, D. A.; Machesky, M. L.; Wesolowski, D. J. Langmuir 2004, 20, 4954.
43. Bickmore, B. R.; Tadanier, C. J.; Rosso, K. M.; Monn, W. D.; Eggett, D. L. Geochim. Cosmochim. Acta. 2004, 68, 2025.
44. Bickmore, B. R.; Rosso, K. M.; Tadanier, C. J.; Bylaska, E. J.; Doud, D. Geochim. Cosmochim. Acta 2006, 2006, 70, 4057.
45. Szabelski, P.; Zarzycki, P.; Charmas, R. Langmuir 2004, 20, 997.
46. Zarzycki, P.; Szabelski, P.; Charmas, R. J. Comput. Chem. 2005, 26, 1079.
47. Zarzycki, P.; Szabelski, P.; Charmas, R. App. Surf. Sci. 2005, 252, 752.
48. Zarzycki, P. J. Colloid Interface Sci. 2006, 297, 204.
49. Zarzycki, P. J. Colloid Interface Sci. 2007, 306, 328.
50. Zarzycki, P. Langmuir 2006, 22, 11234.
51. Marx, D.; Hutter, J. Ab initio molecular dynamics: Theory and Implementation; In Modern Methods and Algorithms of Quantum Chemistry, Grotendorst, J., Ed.; Joh von Naumann Institute for Computing: Julich, Germany, 2000; vol. 1.
52. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
53. Kornherr, A.; Vogtenhuber, D.; Ruckenbauer, M.; Podloucky, R.; Zifferer, G. J. Chem. Phys. 2004, 121, 3722.
54. Sauer, J. Chem. Rev. 1989, 89, 199.
55. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
56. Mietrus, S.; Scrocco, E.; Tomasi, J. J. Chem. Phys. 1981, 55, 117.
57. Klamt, A.; Schuurmann, G. J. Chem. Soc., Perkin Trans. 1 1993, 2, 799.
58. Klamt, A. J. Phys. Chem. 1995, 99, 2224.
59. Klamt, A. COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design; Elsevier: Amsterdam, 2005.
60. PQS Ab Initio Package Program, 2005, http://www.pqs-chem.com.
61. Bader, R. F. Atoms in Molecules; In Encyclopedia of Computational Chemistry: Theoretical and Physical Chemistry; Schaefer, H. F., Ed.; Willey & Sons: New York, 1998. vol. III.
62. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
63. Löwdin, P. Phys. Rev. 1955, 97, 147.
64. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
65. Weinhold, F.; Landis, C. Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective; Cambridge University Press: Cambridge, 2005.
66. Besler, B. H.; Merz, K. M., Jr.; Kollman, P. A. J. Comp. Chem. 1990, 11, 431.
67. Klamt, A.; Eckert, F.; Diedenhofen, M.; Beck, M. E. J. Phys. Chem. A 2003, 107, 9380.
68. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
69. Borkovec, M. Langmuir 1997, 13, 2608.
70. Borkovec, M.; Daicic, J.; Koper, G. J. M. Physica A 2001, 298, 1.
71. Landau, D. P.; Binder, K. A Guide to Monte Carlo Simulations in Statistical Physics; Cambridge University Press: Cambridge, 2000.
72. Klamt, A.; Jonas, V.; Bürger, T.; Lohrenz, J. C. W. J. Phys. Chem. A 1998, 102, 5074.
73. Machesky, M. L.; Wesolowski, D. J.; Palmer, D. A.; Ridley, M. K. J. Colloid Interface Sci. 2001, 239, 314.
74. Hiemstra, T.; Venema, P.; van Riemsdijk, W. H. J. Colloid Interface Sci. 1998, 184, 680.
75. Contescu, C.; Popa, V. T.; Schwarz, J. A. J. Colloid Interface Sci. 1996, 180, 149.
76. Prelot, B.; Charmas, R.; Zarzycki, P.; Thomas, F.; Villieras, F.; Piasecki, W.; Rudzinski, W. J. Phys. Chem. B 2002, 106, 13280.
77. Fitts, J. P.; Machesky, M. L.; Wesolowski, D. J.; Shang, X.; Kubicki, J. D.; Flynn, G. W.; Heinz, T. F.; Eisenthal, K. B. Chem. Phys. Lett. 2005, 411, 399.
78. Bourikas, K.; Hiemstra, T.; Van Riemsdijk, W. H. Langmuir 2001, 17, 749.