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Preference towards Five‐Coordination in Ti Silicalite‐1 upon Molecular Adsorption
Author(s) -
Gallo Erik,
Bonino Francesca,
Swarbrick Janine C.,
Petrenko Taras,
Piovano Andrea,
Bordiga Silvia,
Gianolio Diego,
Groppo Elena,
Neese Frank,
Lamberti Carlo,
Glatzel Pieter
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200893
Subject(s) - adsorption , valence (chemistry) , molecule , ammonia , chemistry , titanium , density functional theory , electronic structure , computational chemistry , computer science , organic chemistry
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).