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Berlin 2018 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 27: Poster Session I

MM 27.8: Poster

Tuesday, March 13, 2018, 18:30–19:45, Poster E

Hydrogen interacting with titanium dioxide: ab initio study — •Mohsen Sotoudeh1, Marian Bongers2, Vladimir Roddatis2, Jakub Čížek3, Carsten Nowak2, Martin Wenderoth4, Peter Blöchl1,2, and Astrid Pundt21Institute for Theoretical Physics, Clausthal University of Technology, Leibnizstr. 10, 38678 Clausthal-Zellerfeld, Germany — 2Institut für Materialphysik, Universität Göttingen, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany — 3Department of Low-temperature Physics, Charles University in Prague, V Holešovičkách 2, 18000 Praha 8, Czech Republic — 4IV. Physikalischen Institut, Universität Göttingen, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany

Electronic and structural properties of hydrogen doped rutile titanium dioxide has been investigated using first-principles calculations. We use density functional calculations with a band gap correction. We rationalize the various defects through the atomic and electronic structure as well as the thermodynamics. The goal is to explain the changes of electron energy loss spectroscopy (EELS) data obtained close to the Pd/rutile interface in different hydrogen environments. The calculations show that increasing the hydrogen partial pressure affects the interface concentration of oxygen vacancies and also the hydrogen content. A change of the electronic structure was observed depending on the defect types, their charge states, and their concentrations.

The work has been supported by the DFG through SFB 1073, projects C03 and C06 as well via the Heisenberg grant PU131/9-2.

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