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Focusing the view on nature's water-splitting catalyst
Authors:Zein Samir  Kulik Leonid V  Yano Junko  Kern Jan  Pushkar Yulia  Zouni Athina  Yachandra Vittal K  Lubitz Wolfgang  Neese Frank  Messinger Johannes
Affiliation:Max-Planck-Institut für Bioanorganische Chemie, Stiftstrasse 34-36, 45470 Mülheim an der Ruhr, Germany.
Abstract:Nature invented a catalyst about 3Gyr ago, which splits water with high efficiency into molecular oxygen and hydrogen equivalents (protons and electrons). This reaction is energetically driven by sunlight and the active centre contains relatively cheap and abundant metals: manganese and calcium. This biological system therefore forms the paradigm for all man-made attempts for direct solar fuel production, and several studies are underway to determine the electronic and geometric structures of this catalyst. In this report we briefly summarize the problems and the current status of these efforts and propose a density functional theory-based strategy for obtaining a reliable high-resolution structure of this unique catalyst that includes both the inorganic core and the first ligand sphere.
Keywords:photosystem II   oxygen evolution   manganese cluster   EPR/ENDOR   EXAFS   density functional theory
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