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O: Fachverband Oberflächenphysik
O 45: Poster: Solid-Liquid Interfaces - Structure, Spectroscopy, Reactions and Electrochemistry
O 45.17: Poster
Tuesday, March 13, 2018, 18:15–20:30, Poster A
Deactivation of Hazardous Chemicals at Oxide Surfaces — •Tobias Klöffel1, Mariana Kozlowska2, Bernd Meyer1, and Pawel Rodziewicz2 — 1Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg — 2Institute of Chemistry, University of Bialystok, Poland
After World War II, large quantities of highly toxic chemical warfare agents were disposed in the Baltic Sea, where highly corroded containers, nowadays frequently found in fishing nets or at beaches, constitute a major environmental hazard. A very promising approach for the decomposition of the chemical warfare agents is via hydrolysis reactions using oxide catalysts, in particular, ZnO nanorods. Since it is close to impossible to perform standard surface science experiments for such highly toxic materials, in silico research is the only alternative for obtaining insights into the chemical processes at the solid/liquid interface leading to defunctionalization. Here, we will present first results on the adsorption and decomposition of sulfur mustard on ZnO surfaces based on Car-Parrinello Molecular Dynamics (CPMD) simulations. The different types of molecule–surface interactions have been analyzed and the mechanism of the first hydrolysis step has been studied using metadynamics for overcoming reaction barriers. All simulations were done for a full water/ZnO interface, which was created by embedding ZnO in several layers of water.