Hostname: page-component-586b7cd67f-dlnhk Total loading time: 0 Render date: 2024-11-23T12:34:49.640Z Has data issue: false hasContentIssue false
  • English
  • Français

Functionalizingλ-AlOOH Surface with Silanol -- an Ab-initio Study

Published online by Cambridge University Press:  15 March 2011

Petri Lehtinen ,
Guido Grundmeier  and
Alexander Blumenau
Petri Lehtinen
Affiliation:
Interface Chemistry and Surface Engineering, Max Planck Institute für Eisenforschung Gmbh, Max-Planck-Straße 1, Düsseldorf, 40237, Germany
Guido Grundmeier
Affiliation:
Universität Paderborn, Paderborn, 33098, Germany
Alexander Blumenau
Affiliation:
Max Planck Institute für Eisenforschung Gmbh, Düsseldorf, 40237, Germany
Get access

Abstract

On HDG-steel, zinc coatings are used for corrosion protection. Part of that coating is composed of aluminum and this leads to the creation of aluminum oxide film on the coating with thicknesses of 2-3 nanometers. This layer is an amorphous boehmite film.

Boehmite, or λ-AlOOH, has several application areas, but for us the interesting ones are related to an area where the surface is functionalized, for example in a way that the organic and inorganic films can be “glued” together. A good candidate for the interface is the silanol molecule. The idea is that the OH-groups of the molecule attach on the inorganic film and the methyl groups on the organic film and hence promote adhesion between the two.

We present theoretical ab-initio results of adsorption of water and silanol molecules on the λ AlOOH (0001)-surface. Since the experimental adsorption of the silanol on the boehmite surface is done in water environment, the adsorption process is therefore a competing process. We will present some result of adsorption of silanol in the presence of water molecules to get an insight into this process.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1000: Symposium L – Functional Interfaces in Oxides , 2007 , 1000-L06-01
Copyright
Copyright © Materials Research Society 2007

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Thompson, W. R. and Cai, M. and Ho, M. and Pemberton, J. E., Langmuir 13, 2291, 1997 10.1021/la960795gGoogle Scholar
2. Cai, M. and Ho, M. and Pemberton, J. E., Langmuir 16, 3446, 2000 10.1021/la991075nGoogle Scholar
3. Pantano, C. G. and Wittemberg, T. N., Surf. Interface Anal. 15, 498, 1990 10.1002/sia.740150809Google Scholar
4.http://www.powerchemical.net/, Silane Coupling Agent, 2006 Google Scholar
5. Maurice, V. and Fremy, N. and Marcus, P., Surf. Sci 581, 88, 2005 10.1016/j.susc.2005.02.034Google Scholar
6. Raybaud, P. and Digne, M. and Iftimie, R. and Wellens, W. and Euzen, P. and Toulhoat, H., J. Cat 201, 236, 2001 10.1006/jcat.2001.3246Google Scholar
7. Kresse, G. and Furthmueller, J., Comp. Mat. Sci. 6, 15, 1996 Google Scholar
8. Kresse, G. and Furthmueller, J., Phys. Rev. B 54, 11169, 1996 Google Scholar
9. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864, 1964 10.1103/PhysRev.136.B864Google Scholar
10. Kohn, W. and Sham, L. J., Phys. Rev. 140, A1133, 1965 10.1103/PhysRev.140.A1133Google Scholar
11. Perdew, J. P. and Chevary, J. A. and Vosko, S. H. and Jackson, K. A. and Pederson, M. R. and Singh, D. J. and Fiolhais, C., Phys. Rev. B 46, 6671, 1992 10.1103/PhysRevB.46.6671Google Scholar
12. Vanderbilt, D., Phys. Rev. B 41, 7892, 1990 10.1103/PhysRevB.41.7892Google Scholar
13. Kresse, G. and Hafner, J., J. Phys.: Condens. Matter 6, 8245, 1994 Google Scholar
14. Davidson, E.R., Methods in Computational Molecular Physics 113, 95, 1983 (NATO Advanced Study Institute, Series C)Google Scholar
15. Liu, B., Report on Workshop “Numerical Algorithms in Chemistry: Algebraic Methods, 49, 1978 (Lawrence Berkley Lab. Univ. of California)Google Scholar
16. Teter, M.P. and Payne, M.C. and Allan, D.C., Phys. Rev. B 40, 12255, 1989 Google Scholar
17. Bylander, D.M. and Kleinman, L. and Lee, S., Phys Rev. B 42, 1394, 1990 Google Scholar
18.http://www.gaussian.com/Google Scholar
19. Corbato, C. E. and Tettenhorst, R. T. and Christoph, G. G., Clays and Clay Miner. 33, 71, 1985 Google Scholar
20. Waychunas, G., Oxide Minerals, Petrol. and Magn. Significance 25, 509, 1991 Google Scholar
21. Wickersheim, K. A. and Korpi, G. K., J. Chem. Phys. 42, 579, 1965 10.1063/1.1695976Google Scholar
22. Wolverton, C. and Hass, K. C., Phys. Rev. B 63, 024102, 2000 Google Scholar
23. Authier-Martin, M. and Forte, G. and Ostap, S. and See, J., JOM 53, 36, 2001 Google Scholar
24. Kumagai, M. and Messing, G.L., J. Am. Ceram. Soc. 67, 230, 1984 10.1111/j.1151-2916.1984.tb19491.xGoogle Scholar