Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 40: Poster Tuesday: Adsorption and Catalysis

O 40.4: Poster

Dienstag, 2. April 2019, 18:00–20:00, Poster D

Amorphous oxide surfaces and their reactivity towards water dissociation — •Hannah Schlott and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg

Surface science studies on oxides mostly focus on the physical and chemical properties of single-crystal terminations. In nature, however, oxides are often amorphous and covered by hydroxyl groups and residual water. By using Car-Parrinello Molecular Dynamics (CPMD) and a melt-quench procedure we have created a series of realistic amorphous oxide surface structures. A new technique has been applied which allows a direct preparation of amorphous surfaces without requiring a retrospective cleavage of the amorphous bulk. Simultaneously, other species, such as hydroxyl groups, can be incorporated seamlessly into the amorphous surfaces. The reliability of the method is demonstrated for the oxides ZnO, TiO₂ and Al₂O₃. In a next step we analyzed the reactivity of the amorphous oxide surfaces towards water dissociation. For the example of amorphous ZnO we discuss typical water adsorption features and binding modes. Furthermore, we describe proton hopping events and chains of proton transfer reactions at the water/oxide interface.