What is it about?
This is a theoreticaal study of the water splitting reaction mechanism on iron-sulfur hexacarbonyl complexes which reveals the energy barriers of the elementary steps. In this way we know which steps are most energy-demanding and whether the energy can be supplied by visible or UV light.
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Perspectives
I consider the molecular complexes as very promising in the reaction of water splitting and possibly, also in the conversion of carbon dioxide into fuel. The iron sulfide dimers are the smallest member of a family of metal sulfides which form cage-shaped polymeric species and thei exploration of these systems deserves furter exploration.
Professor Ellie Uzunova
bulgarian academy of sciences
Read the Original
This page is a summary of: Electronic, magnetic structure and water splitting reactivity of the iron-sulfur dimers and their hexacarbonyl complexes: A density functional study, The Journal of Chemical Physics, July 2014, American Institute of Physics,
DOI: 10.1063/1.4890650.
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