Publication date: 15th December 2014
In our contribution, we present results from our computer simulations on the photocatalytic water splitting on rutile (110). Our approach consists of a quantum chemical and a quantum dynamical part. Therefore, we can get insight into the dynamics on an atomic or femtosecond time scale based on first principles. In a first step, we calculated potential energy surfaces for this system. In this model, the surface is made up of a Ti9O18 cluster, saturated by Mg atoms for technical reasons. This cluster is embedded in a large point charge field. Although simple, this model can describe the adsorption of small molecules successfully on a high level of theory. To keep the system simple, we used an ideal surface without defects and dopents. Explorative studies on nitrogen doping and anatas are already in progress. The bond breaking is a multi-configurational problem. Therefore, CASSCF calculations for the ground state were performed giving a complete potential energy surface in five dimensions. Furthermore, similar calculations were carried out for an electronically excited state that results from a hole attack on the water molecule. The nature of this state is mostly repulsive. Artificial Neural Networks proofed to be very helpful in fitting this potential energy surfaces without the need of an analytical expression. Both potential energy surfaces are necessary for a real quantum dynamical simulation of photoreactions including quantum effects like tunneling. In the second part of our contribution, we present first results for this kind of simulation based on a jumping wave packet approach. For the first time, the motion of hydrogen after the electronic excitation can be elucidated.
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