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José Luis Vallés-Pardo, Marieke C. Guijt, Dr. Marcella Iannuzzi, Dr. Khurram S. Joya, Prof. Dr. Huub J. M. de Groot and Dr. Francesco Buda Ab Initio Molecular Dynamics Study of Water Oxidation Reaction Pathways in Mono-Ru Catalysts ChemPhysChem 13

Version of Record online: 28 DEC 2011 | DOI: 10.1002/cphc.201100546

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A molecule divided: Ab initio molecular dynamics simulations are used to study the reaction path in mononuclear Ru catalysts for water oxidation. The Ru-hydroperoxo intermediate and the hydronium ion formed during the ab initio molecular dynamics simulation in water are shown in the picture. This is a crucial step in the catalytic cycle of the water splitting reaction.

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