Dresden 2017 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 42: Solid-Liquid Interfaces: Reactions and Electrochemistry - Theory II

O 42.5: Vortrag

Dienstag, 21. März 2017, 15:00–15:15, WIL B321

Experimental and theoretical investigation of Prussian blue type catalysts for photoelectrochemical water-splitting — •Franziska Hegner, Núria López, and José-Ramón Galán-Mascarós — Institute of Chemical Research of Catalonia (ICIQ), Tarragona, Spain

The development of an efficient, cheap and robust water-oxidaton catalyst remains the bottleneck step to realizing artificial photosynthesis. Materials based on Prussian blue (iron hexacyanoferrate), which fulfill all those criteria, have shown high catalytic activities with exceeding long-term stabilities.

In combining experimental methods with theoretical calculations we aim to elucidate the underlying photo-physical mechanisms and its determining factors. Catalytic systems were prepared by modifying the well-known photo-catalytic material BiVO4, with cobalt iron analogues of Prussian blue (CoFe-PB), which largely increases the photocurrent and significantly lowers the onset potential of light-induced water oxidation.

It was found that common density functional theory (DFT) methods are insufficient to accurately describe the complex electronic and magnetic structure of Prussian blues and functionals of higher degree of complexity are needed. We developed a robust computational scheme to evaluate electronic structure relationships of the combined semi-conductor system, which might be crucial to its photo-catalytic applications.