title: Focusing the view on nature's water-splitting catalyst.
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.
authors.affiliation: Max-Planck-Institut für Bioanorganische Chemie, Stiftstrasse 34-36, 45470 Mülheim an der Ruhr, Germany.
authors.forename: Samir
authors.initials: S
authors.lastname: Zein
authors.forename: Leonid V
authors.initials: LV
authors.lastname: Kulik
authors.forename: Junko
authors.initials: J
authors.lastname: Yano
authors.forename: Jan
authors.initials: J
authors.lastname: Kern
authors.forename: Yulia
authors.initials: Y
authors.lastname: Pushkar
authors.forename: Athina
authors.initials: A
authors.lastname: Zouni
authors.forename: Vittal K
authors.initials: VK
authors.lastname: Yachandra
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Lubitz
authors.forename: Frank
authors.initials: F
authors.lastname: Neese
authors.forename: Johannes
authors.initials: J
authors.lastname: Messinger
mesh_terms: D002384:Catalysis; D004578:Electron Spin Resonance Spectroscopy; D008024:Ligands; D008958:Models, Molecular; D045332:Photosystem II Protein Complex / Q000737:chemistry*; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
chemical_list: D008024:Ligands; D045332:Photosystem II Protein Complex; D014867:Water