Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 104: Oxides and Insulators: Adsorption I
O 104.3: Vortrag
Donnerstag, 15. März 2018, 17:15–17:30, MA 041
Hydroxy Species on TiO2-Rutile(110): ab initio Adsorption Studies — •Niklas Thoben and Thorsten Klüner — Carl von Ossietzky Universität, Oldenburg, Germany
Since the deposits of fossil fuels are limited and therefore will run out in the future, the search for renewable energies and fuels is an important topic of today’s researching activities. A promising candidate is molecular hydrogen produced by photocatalytic water splitting, which can be used in fuel cells to generate CO2-free power [1]. To find new photocatalysts and make them more efficient an exact understanding of the elementary steps of the water splitting mechanism is needed.
In this contribution, we address the adsorption of hydroxy species on the titania-rutile(110) surface, which is found to be a suitable photocatalyst [2]. The investigated hydroxy species play an essential role in proposed reaction mechanisms [3]. In the calculations done with the MOLCAS program package we use an embedded cluster approach to describe the rutile(110) surface and the CASSCF/CASPT2 methodology for a faithful description of the electronic configuration of the system.
C. Acar, I. Dincer, G.F. Naterer, Int. J. Energy. Res. 2016, 40, 1449-1473.
[2] A. Fujushima, K. Honda, Nature 1972, 238, 37-38.
[3] V. Diesen, M. Jonsson, J. Phys. Chem. C 2014, 118, 10083-10087.