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Projekt
Enhanced water splitting activity through flame made heterojunctions of doped and functionalized mixed metal oxide nanoparticles predicted by combinatorial computational materials design
Antragsteller
Professor Dr. Thomas Heine; Professor Dr.-Ing. Lutz Mädler
Fachliche Zuordnung
Physikalische Chemie von Festkörpern und Oberflächen, Materialcharakterisierung
Förderung
Förderung von 2012 bis 2016
Projektkennung
Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 221166672
We propose to develop photoelectrolysis cells made of non-toxic metal oxide materials with optimized band edges to allow harvesting a large fraction of the solar spectrum and hence a high efficiency. We pursue this goal by combining a modern production technique with combinatorial computational materials design: heterojunctions of two or more metal oxide nanoparticles will be produced using our novel double flame spray pyrolysis apparatus, where pure, doped and mixed (that is, solid solutions) metal oxide nanoparticles with tailored properties (high stability and homogeneity, low solubility and optimized band structure) will be synthesized. The compositions of the best-performing (mixed) metal oxide materials are predicted by combinatorial computational techniques on the basis of first principles (density-functional theory) calculations in a new concept that allows screening a large manifold of candidate systems. The new particles will be thoroughly characterized using a combined experimental-theoretical approach that involves measurement and simulation of XRD, (HR)TEM, XANES and EELS. Electrode deposition and real life tests will be pursued, and we plan for the 2nd funding period measures to reduce the overpotential and will proceed to build devices.
DFG-Verfahren
Schwerpunktprogramme
