Hydrophobic behavior of dehydroxylated silica surfaces: A B3LYP periodic study

Journal of Physical Chemistry C

Volumn 114, Issue 47, 2010, Pages 19984-19992

  Tosoni, Sergio ^a,b   Civalleri, Bartolomeo ^a   Ugliengo, Piero ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION OF WATER; ADSORPTION PHENOMENA; COMPUTATIONAL COSTS; EXPERIMENTAL MEASUREMENTS; HYDROPHOBIC CHARACTER; MO(112); PERIODIC STUDY; QUANTUM-MECHANICAL CALCULATION; SILICA MATERIAL; SILICA SURFACE; SLAB MODEL; STRUCTURAL RIGIDITY; STRUCTURAL STRAIN; VIBRATIONAL FEATURES;

ADSORPTION; HYDROPHOBICITY; QUANTUM THEORY; SURFACE DEFECTS; SURFACES;

SILICA;

EID: 78649561970     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp103918g     Document Type: Article

References (63)

1. Pelmenschikov, A.; Leszczynski, J. J. Phys. Chem. B 1999, 103, 6886
2. Rimola, A.; Civalleri, B.; Ugliengo, P. Phys. Chem. Chem. Phys. 2010, 12, 6357-6366
3. Iler, R. K. The Chemistry of Silica: Solubility, Polymerization, Colloid and Surface Properties and Biochemistry of Silica; John Wiley & Sons, Inc.: New York, 1979.
4. Knozinger, H. In The Hydrogen Bond; Schuster, P.; Zundel, G.; Sandorfy, C., Eds.; North Holland: Amsterdam, 1976; Vol. III, pp 1263.
5. Takei, T.; Chikazawa, M. J. Colloid Interface Sci. 1998, 208, 570
6. Takei, T.; Eriguchi, E.; Fuji, M.; Watanabe, T.; Chikazawa, M. Thermochim. Acta 1998, 308, 139
7. Klier, K.; Shen, J. H.; Zettlemoyer, A. C. J. Phys. Chem. 1973, 77, 1458
8. Zhuravlev, L. T. Langmuir 1997, 3, 316
9. Zhuravlev, L. T. Colloids Surf., A 2000, 173, 1
10. Yates, J. T. Surf. Sci. 2004, 565, 103
11. Bakaev, V. A.; Steele, W. A. J. Chem. Phys. 1999, 111, 9803
12. Rignanese, G. M.; Charlier, J. C.; Gonze, X. Phys. Chem. Chem. Phys. 2004, 6, 1920
13. Thiel, P. A.; Madey, T. E. Surf. Sci. Rep. 1987, 7, 211
14. Henderson, M. A. Surf. Sci. Rep. 2002, 46, 5
15. Fubini, B.; Bolis, V.; Bailes, M.; Stone, F. S. Solid State Ionics 1989, 32-33, 258
16. Bolis, V.; Fubini, B.; Marchese, L.; Martra, G.; Costa, D. J. Chem. Soc., Faraday Trans. 1991, 87, 497
17. Bolis, V.; Busco, C.; Ugliengo, P. J. Phys. Chem. B 2006, 110, 14849
18. Andersson, S.; Nyberg, C.; Tengstal, C. G. Chem. Phys. Lett. 1984, 104, 305
19. Yamamoto, S.; Beniya, A.; Mukai, K.; Yamashita, Y.; Yoshinobu, J. J. Phys. Chem. B 2005, 109, 5816
20. Wendt, S.; Frerichs, M.; Wei, T.; Chen, M. S.; Kempter, V.; Goodman, D. W. Surf. Sci. 2004, 565, 107
21. Kaya, S.; Weissenrieder, J.; Stacchiola, D.; Shaikhutdinov, S.; Freund, H.-J. J. Phys. Chem. C 2007, 111, 759
22. Feuston, B. P.; Garofalini, S. H. J. Chem. Phys. 1989, 91, 564
23. Tosoni, S.; Civalleri, B.; Pascale, F.; Ugliengo, P. J. Phys.: Conf. Ser. 2008, 117 012026
24. Ugliengo, P.; Saunders, V. R.; Garrone, E. Chem. Phys. Lett. 1990, 169, 501
25. Civalleri, B.; Garrone, E.; Ugliengo, P. Chem. Phys. Lett. 1998, 294, 103
26. Civalleri, B.; Garrone, E.; Ugliengo, P. J. Phys. Chem. B 1998, 102, 2373
27. Civalleri, B.; Casassa, S.; Garrone, E.; Pisani, C.; Ugliengo, P. J. Phys. Chem. B 1999, 103, 2165
28. Ugliengo, P.; Civalleri, B.; Zicovich-Wilson, C. M.; Dovesi, R. Chem. Phys. Lett. 2000, 318, 247
29. Giese, R. F.; Costanzo, P. M.; Vanoss, C. J. Phys. Chem. Miner. 1991, 17, 611
30. Michot, L. J.; Villieras, F.; Francois, M.; Yvon, J.; Ledred, R.; Cases, J. M. Langmuir 1994, 10, 3765
31. Weissenrieder, J.; Kaya, S.; Lu, J. L.; Gao, H. J.; Shaikhutdinov, S.; Freund, H. J.; Sierka, M.; Todorova, T. K.; Sauer, J. Phys. Rev. Lett. 2005, 95 076103
32. Giordano, L.; Ricci, D.; Pacchioni, G.; Ugliengo, P. Surf. Sci. 2005, 584, 225
33. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, C.; Saunders, V. R.; Zicovich-Wilson, C. M. Z. Kristallogr. 2005, 220, 571
34. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; DArco, P.; Llunell, M. CRYSTAL09 Users Manual; University of Torino: Torino, 2009.
35. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
36. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
37. Tosoni, S.; Pascale, F.; Ugliengo, P.; Orlando, R.; Saunders, V.; Dovesi, R. Mol. Phys. 2005, 103, 2549
38. Ugliengo, P.; Pascale, F.; Merawa, M.; Labeguerie, P.; Tosoni, S.; Dovesi, R. J. Phys. Chem. B 2004, 108, 13632
39. Nada, R.; Catlow, C.; Dovesi, R.; Saunders, V. Proc. R. Soc. London A 1992, 436, 499
40. Schaefer, H. F.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571
41. Doll, K. Comput. Phys. Commun. 2001, 137, 74
42. Doll, K.; Harrison, N. M.; Saunders, V. Int. J. Quantum Chem. 2000, 82, 1
43. Pascale, F.; Ugliengo, P.; Civalleri, B.; Orlando, R.; DArco, P.; Dovesi, R. J. Chem. Phys. 2004, 121, 1005
44. Zicovich-Wilson, C. M.; Torres, F. J.; Pascale, F.; Valenzano, L.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2008, 29, 2268
45. Grimme, S. J. Comput. Chem. 2004, 25, 1463
46. Grimme, S. J. Comput. Chem. 2006, 27, 1787
47. Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. Cryst. Eng. Commun. 2008, 10, 405
48. Boys, S.; Bernardi, F. Mol. Phys. 1970, 19, 553
49. Pascale, F.; Zicovich-Wilson, C. M.; Lopez, F.; Civalleri, B.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 888
50. Rimola, A.; Ugliengo, P. J. Chem. Phys. 2008, 128, 204702
51. Tosoni, S.; Doll, K.; Ugliengo, P. Chem. Mater. 2006, 18, 2135
52. Bar, M. R.; Sauer, J. Chem. Phys. Lett. 1994, 226, 405
53. Baerlocher, C.; McCusker, L. B. Database of Zeolite Structures: http://www.iza-structure.org/databases/.
54. Casassa, S.; Ugliengo, P.; Pisani, C. J. Chem. Phys. 1997, 106, 8030
55. Tajima, Y.; Matsuo, T.; Suga, H. Nature 1982, 299, 810
56. Leadbetter, R. C.; Ward, R. C.; Clark, J. W.; Tucker, P. A.; Matsuo, T.; Suga, H. J. Chem. Phys. 1985, 82, 424
57. Pisani, C.; Casassa, S.; Ugliengo, P. Chem. Phys. Lett. 1996, 253, 201
58. Casassa, S.; Catalayud, M.; Doll, K.; Minot, C.; Pisani, C. Chem. Phys. Lett. 2005, 409, 110
59. Perez-Jorda, J.-M.; Becke, A. D. Chem. Phys. Lett. 1995, 229, 134
60. Kristyan, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175
61. Wu, X.; Vargas, M. C.; Nayak, S.; Lotrich, V.; Scoles, G. J. Chem. Phys. 2001, 115, 8748
62. Maschio, L.; Usvyat, D.; Civalleri, B. Cryst. Eng. Commun. 2010, 12, 2429
63. Pacchioni, G.; Cogliandro, G.; Bagus, P. S. Int. J. Quantum Chem. 1992, 42, 1115