We have studied the reactivity towards dihydrogen of Ni2+-Ni+ reduced ions, residing above two framework oxygen atoms, using a 18 SiO4 tetrahedrals (18T) model cluster representing the intersection of the straight and the sinusoidal channels in ZSM-5 zeolite. Reported are a detailed analysis of the Ni+-H-2 orbital interactions, the thermodynamic stability, and characteristic spectral signatures of the predicted Ni+(H-2)(n) nonclassical hydrides for n = 1 and 2, at the B3LYP level of theory. Comparison is made to existing spectroscopy data for a Ni+(H-2) complex formed in Ni-exchanged ZSM-5 zeolite [11]. (C) 2012 Elsevier B.V. All rights reserved.
Nonclassical hydrides of Ni+ in ZSM-5 zeolite structures : a hybrid DFT study / P.A. Georgiev, A. Albinati. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 523:(2012 Aug 30), pp. 66-70. [10.1016/j.cplett.2012.07.019]
Nonclassical hydrides of Ni+ in ZSM-5 zeolite structures : a hybrid DFT study
P.A. GeorgievPrimo
;A. AlbinatiUltimo
2012
Abstract
We have studied the reactivity towards dihydrogen of Ni2+-Ni+ reduced ions, residing above two framework oxygen atoms, using a 18 SiO4 tetrahedrals (18T) model cluster representing the intersection of the straight and the sinusoidal channels in ZSM-5 zeolite. Reported are a detailed analysis of the Ni+-H-2 orbital interactions, the thermodynamic stability, and characteristic spectral signatures of the predicted Ni+(H-2)(n) nonclassical hydrides for n = 1 and 2, at the B3LYP level of theory. Comparison is made to existing spectroscopy data for a Ni+(H-2) complex formed in Ni-exchanged ZSM-5 zeolite [11]. (C) 2012 Elsevier B.V. All rights reserved.
| File | Dimensione | Formato | |
|---|---|---|---|
|
1-s2.0-S0009261412008093-main.pdf
accesso riservato
Tipologia:
Publisher's version/PDF
Dimensione
579.16 kB
Formato
Adobe PDF
|
579.16 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
