Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 84: Poster Focus Session: Structure and Chemistry of Metal-Oxide Surfaces

O 84.6: Poster

Mittwoch, 14. März 2018, 18:15–20:30, Poster A

Adsorption of catechol-derivatives on ZnO surfaces — •Tobias Müller and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg

The physical and chemical properties of ZnO nanoparticles can be tuned by suitable ligand shells. Catechols are promising linker units since they are able to displace acetate ions from the ZnO surfaces which have remained from the wet-chemical ZnO nanoparticle synthesis. To obtain further insights into the competition of the binding strength of different linker groups on ZnO we have studied the adsorption structure and energy of three catechol derivatives (phenyl rings with one, two or three OH groups) and of acetate using density functional theory (DFT). The crystalline, nonpolar ZnO(1010) wurtzite termination and three different amorphous model ZnO surface structures were considered. Particular attention was given to the investigation of different adsorption sites. The amorphous surfaces show a few highly reactive surface sites, but most other sites are less reactive than the crystalline surface. For the crystalline termination also the effect of higher surface coverages was investigated by increasing the surface coverage to 0.5, 0.75 and 1 monolayer. A thermodynamic analysis, which includes experimental temperature and pressure conditions via a chemical potential, shows that the saturation coverage is about 0.5 monolayers for all three catechol derivatives. Finally, the results are compared to experimental findings.