Theoretical characterization and optimization of transition metal synthetic catalysts for water oxidation
07 / 2010 - 05 / 2011
A critical reaction step in photosynthesis is water splitting occurring in Nature in photosystem II. New metallo-oxo compounds have been synthesized which are able to perform the same reactions. By using state-of-the-art first-principles computational methods we want to understand at a microscopic level the catalytic activity of these compounds with the long term aim of finding ways to improve the efficiency of man-made catalysts.