Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 35: Solid-Liquid Interfaces: Reactions and Electrochemistry - Theory I
O 35.4: Vortrag
Dienstag, 21. März 2017, 13:00–13:15, HSZ 101
Insights into the mechanism of photocatalytic water splitting on rutile (110) from quantum dynamical calculations — •Thorben Petersen and Thorsten Klüner — Carl von Ossietzky Universität, Oldenburg, Germany
In order to understand the elementary steps involved in photochemical reactions, quantum dynamical calculations are an exceptional tool to acquire a detailed insight into reaction paths on a femtosecond time scale including quantum effects like tunneling as well. Using this approach we want to study the photodissociation mechanism of water on an ideal rutile (110) surface.
Based on previously generated potential energy surfaces [1], the dissociation mechanism will be investigated including the five most re-levant degrees of freedom. Regarding the photocatalytic properties of titanium dioxide, a cationic H2O-adsorbate as a result of a hole attack of the surface has been assumed for the excited state.
By propagating a wave packet representing the adsorbate on the excited state potential energy surface, we obtain dissociation probabi-lities in dependence of the movement of the resulting OH-group. For a fixed OH-group no complete dissociation occurs [2]. However, by allowing its movement, the potential barrier for a complete dissociation process can be overcome.
[1] J. Mitschker, T. Klüner, Phys. Chem. Chem. Phys. 2015, 17, 268
[2] J. Mitschker, T. Klüner, J. Theor. Comput. Chem. 2016, 15, 1650013