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.
Preference towards five-coordination in Ti silicalite-1 upon molecular adsorption
Gallo, Erik;BONINO, Francesca Carla;PIOVANO, ANDREA;BORDIGA, Silvia;GIANOLIO, DIEGO;GROPPO, Elena Clara;LAMBERTI, Carlo;
2013-01-01
Abstract
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.
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13_TS1_H2O_NH3_SI.pdf
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OpenAccess_TS1_H2O_NH3_XES.pdf
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