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MM: Fachverband Metall- und Materialphysik

MM 27: Poster Session I

MM 27.8: Poster

Dienstag, 13. März 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 Blöchl^1,2, and Astrid Pundt² — ¹Institute 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.