Dehydroxylation and silanization of the surfaces of β-cristobalite silica: An ab initio simulation

Journal of Physical Chemistry B

Volumn 105, Issue 33, 2001, Pages 8007-8013

  Iarlori, S ^a   Ceresoli, D ^b,c   Bernasconi, Marco ^b   Donadio, D ^b   Parrinello, M ^d  

^a Pirelli Labs SpA   (Italy)

^b Istituto Nazionale per la Fisica della Materia Milan   (Italy)

^c SISSA   (Italy)

^d MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DEHYDROXYLATION; SILANIZATION;

ACTIVATION ENERGY; ADHESION; CHEMICAL BONDS; HYDROXYLATION; SILANES; SILICA; SURFACE CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 0035940239     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp010800b     Document Type: Article

References (57)

1. The surface properties of silica; Legrand, A.P. Ed.; Wiley: New York, 1998.
2. Iler, R.K. The Chemistry of Silica; Wiley: New York, 1979.
3. Görl, U.; Hunsche, A.H. Proceeding of the meeting of the Rubber Division of the American Chemical Society; American Chemical Society: Washington, D.C., October 1997.
4. Hunsche, A.; et al. Kautsch. Gummi Kunsrst. 1997, 12, 881.
5. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
6. CPMD, written by Hutter J. et al., MPI für Festkörperforschung and IBM Research Laboratory 1990-2000.
7. Chuang, I.-S.; Maciel, G.E. J. Phys. Chem. B 1997, 101, 3052.
8. Bronnimann, C.E.; Ziegler, R.C.; Maciel, G.E. J. Am. Chem. Soc. 1988, 110, 2023.
9. Kinney, D.R.; Chuang, I.-S.; Maciel, G.E. J. Am. Chem. Soc. 1993, 115, 6786.
10. Hoffman, P.; Knözinger, E. Surf. Sci. 1987, 188, 181.
11. Morrow, B.A.; Cody, I.A. J. Phys. Chem. 1976, 80, 1995.
12. Morrow, B.A.; Cody, I.A. J. Phys. Chem. 1976, 80, 1998.
13. Morrow, B.A.; Cody, I.A. J. Phys. Chem. 1976, 80, 2761.
14. Bunker, B.C.; Haaland, D.M.; Ward, K.J.; Michalske, T.A.; Smith, W.L.; Binkley, J.S.; Melius, C.F.; Balfe, C.A. Surf. Sci. 1989, 210, 406.
15. Bunker, B.C.; Haaland, D.M.; Michalske, T.A.; Smith, W.L. Surf. Sci. 1989, 222, 406.
16. Brinker, C.J.; Tallant, D.R.; Roth, E.P.; Ashley, C.S. J. Non-Cryst. Solids 1982, 82, 117.
17. Humbert, B.J. Non-Cryst. Solids 1995, 191, 29.
18. Ceresoli, D.; Bernasconi, M.; Iarlori, S.; Parrinello, M.; Tosatti, E. Phys. Rev. Lett. 2000, 84, 3787.
19. Morrow, B.A.; McFarlan, A.J. J. Phys. Chem. 1992, 96, 1395.
20. Ciccotti, G.; Ferrario, M.; Haynes, J.T.; Kapral, R. Chem. Phys. 1989, 129, 241.
21. Sprik, M.; Ciccotti, G. J. Chem. Phys. 1998, 109, 7737.
22. Zhuravlev, L.T. Colloids Surf., A 1993, 74, 71.
23. Gillis-D'Hamers, I.; Vraken, K.C.; Vansant, E.F.; De Roy, G. J. Chem. Soc. Faraday Trans. 1992, 88, 2047.
24. Hunsche, A.; et al. Kautsch. Gummi Kunstst. 1998, 7-8, 525.
25. Simonutti, R.; Comotti, A.; Negroni, F.; Sozzani, P. Chem. Mater. 1999, 11, 822.
26. Sindorf, D.W.; Maciel, G.E. J. Am. Chem. Soc. 1983, 105, 3763.
27. Becke, A.D. Phys. Rev. A 1998, 38, 3098.
28. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785-789.
29. Hamann, D.R. Phys. Rev. Lett. 1996, 76, 660 and references therein.
30. Sprik, M.; Hutter, J.; Parrinello, M.J. Chem. Phys. 1996, 105, 1142.
31. Rothlisberger, U.; Parrinello, M. J. Chem Phys. 1997, 106, 4658.
32. Troullier, N.; Martins, J.L. Phys. Rev. B 1991, 43, 1993.
33. -1.
34. King-Smith, R.D.; Vanderbilt, D. Phys. Rev. B 1993, 47, 1651.
35. Resta, R. Rev. Mod. Phys. 1994, 66, 899.
36. Wyckoff, W.G. Crystal Structures, 4th ed.; Interscience: New York, 1974; p 318.
37. Monkhorst, H.J.; Pack, J.D. Phys. Rev. B 1976, 13, 5188.
38. Gonze, X.; Allan, D.C.; Teter, M.P. Phys. Rev. Lett. 1992, 68, 3603.
39. Levien, L.; Prewitt, C.T.; Weidner, D. Am. Mineral. 1980, 65, 920.
40. Wright, A.F.; Leadbetter, A.J. Philos. Mag. 1975, 31, 1391.
41. Spearing, D.R.; Farnan, I.; Stebbins, J.F. Phys. Chem. Minerals 1992, 19, 307.
42. Liu, F.; Garofalini, S.H.; King-Smith, R.D.; Vanderbilt, D. Phys. Rev. Lett. 1993, 70, 2750.
43. Press, W.H.; Teukolsky, A.A.; Vetterling, W.T.; Flannery, B.P. Numerical Recipes; Cambridge University Press: Cambridge, 1992; p 418.
44. Boero, M.; Parrinello, M.; Terakura, K. J. Am. Chem. Soc. 1998, 120, 2746.
45. Vigné-Maeder, F.; Sautet, P. J. Phys. Chem. B 1997, 101, 8197.
46. In the dynamical simulation, we fixed the silanols of the other surface (including the silicon atoms).
47. Chuang, I.-S.; Maciel, G.E. J. Am. Chem. Soc. 1996, 118, 401.
48. Michalske, T.A.; Bunker, B.C. J. Appl. Phys. 1984, 56, 2687.
49. Dubois, L.H.; Zegarski, B.R. J. Phys. Chem. 1993, 97, 1665.
50. Dubois, L.H.; Zegarski, B.R. J. Am. Chem. Soc. 1993, 115, 1190.
51. Grabbe, A.; Michalske, T.A.; Smith, W.L. J. Phys. Chem. 1995, 99, 4648.
52. Branda, M.M.; Castellani, N.J. Surf. Sci. 1997, 393, 171.
53. Mortensen, J.J.; Parrinello, M. J. Phys. Chem. B 2000, 104, 2901.
54. Even in our large slab, the constraints imposed on the bottom layer of the slab prevent a full relaxation of the strain energy of the five-membered ring. In fact, in a separate simulation of the condensation reaction where both surfaces of the slab were free to move, we observed a large rearrengement of the botton surface and a decrease of the activation energy down to 173 kJ/mol.
55. Brinker, C.J.; Scherer, G.W. Sol-Gel Science; Academic Press: Boston, 1996; p 116.
56. Aelion, R.; Loebet, A.; Eirich, F. J. Am. Chem. Soc. 1950, 72, 5705.
57. Kuchitsu, K.; Morino, Y. Bull. Chem. Soc. Jpn. 1965, 38, 805.