Novel ReaxFF model for Water Oxidation Catalysts

Water Oxidation Catalysts (WOC) and Proton Exchange Membranes (PEM) have a crucial role in the context of Dye-sensitized photoelectrochemical cells for Artificial Photosynthesis. A detailed investigation of the WOC’s cycle linked to the PEM are essential for the design and optimization of the device. Given the complexity of the system, a good compromise between accuracy and computational feasibility can be obtained within the ReaxFF reactive force-field approach. In this project we aim at developing a novel ReaxFF force-field suitable for describing each intermediate in the catalytic cycle of various efficient Ruthenium-based WOC. The parameterization of this ReaxFF force field makes use of available experimental data as well as DFT-based Molecular Dynamics (DFT-MD) simulations derived from previous and recent works in the group of Dr. Francesco Buda. Other achievements of this project will be the development of programming skills and the deep understanding of the power and versatility of the ReaxFF method.

This visit to the group of Prof. Dr. Adri van Duin, the inventor of the ReaxFF method, will contribute to strengthen the collaboration between Leiden University, Pennsylvania State University and HRSMC for future opportunities and developments in the field of renewable energies.