Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 9: Solid-Liquid Interfaces: Structure, Spectroscopy I

O 9.3: Vortrag

Montag, 20. März 2017, 11:00–11:15, WIL C307

Towards the Understanding of the Water/Zinc Oxide Interface Employing Artificial Neural Networks — •Vanessa Quaranta, Matti Hellström, and Jörg Behler — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Bochum, Germany

The interaction of liquid water with zinc oxide (ZnO) is important in different fields like corrosion protection, electrochemistry and heterogeneous catalysis. To date, theoretical studies have mainly addressed single water monolayers while the reactivity of this material in presence of water multilayers is still poorly investigated due to the required large simulation cells which strongly limit the applicability of ab initio techniques. Here a reactive DFT-based neural network potential (NNP) for the liquid water/ZnO interface will be presented. We demonstrate that this potential allows to perform extended simulations enabling to unravel the properties of the interfacial water molecules and the proton transfer (PT) events occurring at the non-polar ZnO surfaces.