Computational study of the mechanism of water oxidation to obtain molecular hydrogen from iridium catalysis

Identifier:  TFG:3217

Handle: https://hdl.handle.net/20.500.11797/TFG3217

Authors:  Díaz Ruiz, Marina

Abstract:
In recent years, the formation of H2 as a renewable and sustainable energy source has become very important. Several iridium complexes show good catalytic activity and experimentally have been observed to can produce hydrogen through water oxidation process in the presence of a sacrificial oxidant. This computational study is focused on the investigation of the whole mechanism of water oxidation through a monomeric iridium catalyst which has been recently synthesized. The reaction takes place at neutral pH, with water as solvent and sodium periodate as oxidant. The achieved results show that the studied monomeric catalyst cannot reach high oxidation states and the active experimental specie does not match with the initial specie of this computational study. The results can explain the TOF experimentally found although the computational energetic barriers are relatively high; the high concentration of one of the reactants (water) facilitates the reaction.