Artificial photosynthesis is one of the most promising methods for the direct conversion of solar energy into renewable chemical fuels. The process involves splitting water by creating spatially separated electron-hole pairs, which then control the redox semi-reactions leading to evolution of molecular hydrogen and oxygen. This project aims at providing an electronic and structural characterization of novel highly-efficient catalysts for water oxidation, as well as at identifying the fundamental reaction mechanisms underlying their function and efficiency. To this end, we will use state-of-the-art first-principles numerical modeling based on density functional theory. In particular, we will focus on inorganic ruthenium-containing polyoxometalate homogeneous catalysts that have been recently synthesized and that displayed unprecedented reactivity and stability in solution. Very little is known about the fundamental electronic and structural properties of this novel class of materials. Besides a full characterization, this project will provide insight into the water/catalyst interaction, the electronic processes controlling the charge state of the active metal centers, and the mechanism of water oxidation. This study of structure and functions will allow us to identify correlations between the catalytic activity, the atomistic environment and the electronic structure, thus proposing guidelines for a predictive tailoring of inorganic water-splitting catalysts. During the reintegration period, the researcher will be hosted in the theory group of the ELETTRA synchrotron radiation facility where a joint theoretical and experimental multidisciplinary project is currently being set up. This unique scientific environment will give him the opportunity to become a leading figure in the field of artificial photosynthesis for energy applications.
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