The role of dispersive forces determining the energetics of adsorption in Ti zeolites.
Ti-zeolites are interesting materials because of their key role in partial oxidation reactions, as well as under a fundamental point of view being regarded as single site catalysts. Both experimental and computational approaches have been widely applied to the characterization of their active sites, reaching a level of knowledge unmatchable by most other important catalysts. However, several questions are still open, being a proper energetic simulation of the adsorption process of simple molecules, fitting with the experimental outcomes, still missing. The present work wants to underline the role of dispersive forces in correctly determining the adsorption energies of H2O and NH3in Ti chabazite: first dispersive contributions have been included through an ONIOM scheme, comparing the results from semiempirical Grimme scheme and fully ab initio MP2. Being the key contribution of dispersion proved, a fully periodic, Grimme dispersions inclusive approach has been applied, coming to results close to the experimental values. © 2016 Wiley Periodicals, Inc.
Department of Chemistry, NIS, and INSTM Reference Centre, Università di Torino, Via G. Quarello 15, I-10135 and Via P. Giuria 7, Torino, I-10125, Italy.
Matteo
0000-0003-0521-3702
M
Signorile
Department of Chemistry, NIS, and INSTM Reference Centre, Università di Torino, Via G. Quarello 15, I-10135 and Via P. Giuria 7, Torino, I-10125, Italy. alessandro.damin@unito.it.
Alessandro
0000-0002-1110-0993
A
Damin
Department of Chemistry, NIS, and INSTM Reference Centre, Università di Torino, Via G. Quarello 15, I-10135 and Via P. Giuria 7, Torino, I-10125, Italy.
Francesca
F
Bonino
Department of Chemistry, NIS, and INSTM Reference Centre, Università di Torino, Via G. Quarello 15, I-10135 and Via P. Giuria 7, Torino, I-10125, Italy.
Valentina
V
Crocellà
Department of Chemistry, NIS, and INSTM Reference Centre, Università di Torino, Via G. Quarello 15, I-10135 and Via P. Giuria 7, Torino, I-10125, Italy.|International Research Center (IRC) "Smart Materials", Southern Federal University, Zorge street 5, Rostov-on-Don, 344090, Russia.|CrisDi, Department of Chemistry, Università di Torino, Via P. Giuria 7, Torino, I-10125, Italy.
Carlo
C
Lamberti
Department of Chemistry, NIS, and INSTM Reference Centre, Università di Torino, Via G. Quarello 15, I-10135 and Via P. Giuria 7, Torino, I-10125, Italy.|Department of Chemistry, University of Oslo, Oslo, 1033, Norway.
Silvia
S
Bordiga
DFT; Ti-silicate; adsorption; dispersive-interaction; zeolite