Computation of Dynamic Properties of Water Oxidation

Lead by Prof. Jürg Hutter

We study the structural features of POMs and their interaction with the environment, thereby enabling the tuning and design of POM based WOCs. We investigate not only the structural stability and electronic properties of POM systems proposed by our experimental partners, but also focus on dynamic processes in solution (explicit solvent) using molecular dynamics, both full-DFT and QM/MM. As one of the main goals, we try to elucidate the mechanism of POM oxidation considering also aggregates such as a POM-[Ru(bpy)3]n -cluster, depending on experimental findings. We apply different methodologies, ranging from vibrational spectroscopy, x-ray spectroscopy, analysis of charge distribution and of the molecular states to redox potentials as tools to characterize the structures and compare them with the respective experimentally derived properties. Our group has also expertise in the simulation of reaction processes at surfaces. This will enable the computational study of photosynthetic systems employing heterogeneous catalysis.

Figure 1: [{Ru3O3(H2O)Cl2}(SiW9O34)]7- and 2 [Ru(bpy)3]2+ in a box of water.