TY - JOUR
T1 - Effect of interaction with H2O and NH3 on the vibrational, electronic, and energetic peculiarities of Ti(IV) centers TS-1 catalysts
T2 - A spectroscopic and computational study
AU - Bordiga, Silvia
AU - Damin, Alessandro
AU - Bonino, Francesca
AU - Zecchina, Adriano
AU - Spanò, Guido
AU - Rivetti, Franco
AU - Bolis, Vera
AU - Prestipino, Carmelo
AU - Lamberti, Carlo
PY - 2002/9/26
Y1 - 2002/9/26
N2 - In this work we present an exhaustive, experimental and theoretical, investigation on the structural, vibrational, electronic, and energetic properties of TS-1 catalyst, The perturbation induced by adsorption of water and ammonia ligands, which represent two key molecules in the industrial processes catalyzed by TS-1, is also discussed in great detail on both experimental and computational ground. Theory and experiments allow us to present a picture able to describe in a satisfactory way the interaction of both molecules with Ti(IV) sites and with the hosting siliceous matrix.
AB - In this work we present an exhaustive, experimental and theoretical, investigation on the structural, vibrational, electronic, and energetic properties of TS-1 catalyst, The perturbation induced by adsorption of water and ammonia ligands, which represent two key molecules in the industrial processes catalyzed by TS-1, is also discussed in great detail on both experimental and computational ground. Theory and experiments allow us to present a picture able to describe in a satisfactory way the interaction of both molecules with Ti(IV) sites and with the hosting siliceous matrix.
UR - http://www.scopus.com/inward/record.url?scp=0037179482&partnerID=8YFLogxK
U2 - 10.1021/jp026106t
DO - 10.1021/jp026106t
M3 - Article
SN - 1089-5647
VL - 106
SP - 9892
EP - 9905
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 38
ER -