Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 65: Oxides and Insulators
O 65.4: Poster
Wednesday, March 18, 2015, 18:15–21:00, Poster A
Improving ceramic–polymer interface stability: Ab-initio study of benzoic acid on TiO2 — •Wolfgang Heckel, Axel Dreyer, Gerold A. Schneider, 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.
Our results of a thermogravimetric analysis 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 corresponding DFT analysis of benzoic acid on both, anatase and rutile TiO2 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. On all surfaces, the resulting binding energies increase up to about 0.2 eV per molecule compared to CA with aliphatic side chains.
Supported by DFG, SFB 986, projects A4 and A6.