Dresden 2014 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 58: Oxide and Insulator Surfaces II
O 58.11: Vortrag
Mittwoch, 2. April 2014, 18:30–18:45, PHY C 213
Improving ceramic–polymer interface stability: Ab-initio study of benzoic acid on TiO2 — •Wolfgang Heckel and Stefan Müller — Hamburg University of Technology, Institute of Advanced Ceramics, Denickestr. 15, D-21073 Hamburg
In order to prepare functional hybrid composites with desired mechanical properties, the control of the interface stability is crucial. For a strong binding, carboxylic acids (CA) as a linker between ceramics and polymer are often used and extensively studied in the past. Current thermal desorption measurements [1] give rise to the assumption, that CA with an aromatic side chain can still improve the binding energy compared to CA with simple aliphatic ones.
We present a DFT analysis of benzoic acid on TiO2 rutile surfaces. To describe properly the attractive interaction of adsorbing molecules among each other, our results show clearly the requirement of applying an exchange correlation functional with van der Waals correction. The resulting binding energies increase up to about 0.18 eV per molecule compared to CA with aliphatic side chains.
Supported by DFG, SFB 986, project A4.
[1] A. Dreyer and G. Schneider, unpublished