Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 107: Heterogeneous Catalysis: Theory II

O 107.10: Vortrag

Freitag, 24. März 2017, 12:45–13:00, TRE Phy

Water-Gas Shift Reaction Catalysis in Supported Ionic Liquid Phase — •Robert Stepić1, Nataša Vučemilović-Alagić1,2, Daniel Berger1,4, Christian Wick1,2, Jens Harting4,5, Ana-Sunčana Smith1,2, and David M. Smith2,31PULS Group and Exellence Cluster: EAM, FAU, Erlangen, Germany — 2CLS Group, RBI, Zagreb, Croatia — 3CCC, FAU, Erlangen, Germany — 4Forschungszentrum Jülich, Helmholtz Institute Erlangen-Nürnberg for Renewable Energy, Nürnberg, Germany — 5Department of Applied Physics, Eindhoven University of Technology, Eindhoven, Netherlands

The water-gas shift reaction is one of the most important reactions in industry, as it is a key step in the production of hydrogen. Novel systems have been developed with highly active transition metal catalysts immobilized in a thin layer of ionic liquid on a porous support. Here we present a joint study of such a system using methods of quantum chemistry and molecular dynamics. The mechanism and energetics of the water-gas shift reaction catalysis via a ruthenium-based transition metal complex is determined with density functional theory calculations using a series of constrained optimizations and transition state searches. The ionic liquid on alumina support is studied by fully atomistic molecular dynamics simulations, where a proper force field is characterized by reproducing the experimentally observed x-ray reflectivity and diffusion coefficients. The ultimate goal of this study is to bridge the gap between multiple scales and provide a theoretical prediction of output, and optimization, of these important catalytic systems (see also modeling of gas flows by Daniel Berger et al.).

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