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Erik Gallo, Dr. Francesca Bonino, Dr. Janine C. Swarbrick, Dr. Taras Petrenko, Dr. Andrea Piovano, Prof. Silvia Bordiga, Dr. Diego Gianolio, Dr. Elena Groppo, Prof. Frank Neese, Prof. Carlo Lamberti and Dr. Pieter Glatzel Preference towards Five-Coordination in Ti Silicalite-1 upon Molecular Adsorption ChemPhysChem 14

Article first published online: 26 NOV 2012 | DOI: 10.1002/cphc.201200893

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One is enough! The changes of the electronic structure induced by the adsorption of water and ammonia in the catalyst titanium silicalite-1 (TS-1) are investigated by means of (resonant) valence-to-core X-ray emission spectroscopy. Based on spectra simulations using density functional theory it is concluded, contrary to the widely accepted view, that the Ti-sites of TS-1 can coordinate only one molecule of ammonia and water (see picture).

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