Preference towards Five-Coordination in Ti Silicalite-1 upon Molecular Adsorption
Journal article published in 2012 by
Erik Gallo,
Francesca Bonino 
,
Janine C. Swarbrick,
Taras Petrenko,
Andrea Piovano,
Silvia Bordiga,
Diego Gianolio,
Elena Groppo,
Frank Neese ,
Carlo Lamberti ,
Pieter Glatzel
,
Janine C. Swarbrick,
Taras Petrenko,
Andrea Piovano,
Silvia Bordiga,
Diego Gianolio,
Elena Groppo,
Frank Neese ,
Carlo Lamberti ,
Pieter Glatzel
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Abstract
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.