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.
2013
14
1
79
83
http://onlinelibrary.wiley.com/doi/10.1002/cphc.201200893/abstract
TS-1; XES; X-ray emission spectroscopy; DFT
E. Gallo; F. Bonino; J. C. Swarbrick; T. Petrenko; A. Piovano; S. Bordiga; D. Gianolio; E. Groppo; F. Neese; C. Lamberti; P. Glatzel
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/130491
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