Dissociative Adsorption of Water on CaMn4O5 Cationic Clusters
Tianyue Zhou1, Manami Abe1, Yufei Zhang1
1Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902, Japan.
Abstract:
Water splitting is catalyzed by photosystem II, which comprises an inorganic core (CaMn4O5) and protein ligands. To understand the evolution of CaMn4O5 after attaching water molecules, an isolated CaMn4O5+ cluster was investigated using vibrational spectroscopy and density functional theory calculations. Computational findings suggest that when a water molecule adsorbs on the Ca atom through the O atom of water, one of the OH bonds forms a hydrogen bond with a μ-oxo bridge, which dissociates into two OH groups. This is consistent with the fact that no isomers with molecularly adsorbed water were experimentally observed.
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