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Titolo:
Theoretical modeling of a copper site in a Cu(II)-Y zeolite
Autore:
Berthomieu, D; Krishnamurty, S; Coq, B; Delahay, G; Goursot, A;
Indirizzi:
ENSCM, CNRS, UMR 5618, Lab Mat Catalyt & Catalyse Chim Organ, F-34296 Montpellier 5, France ENSCM Montpellier France 5 yse Chim Organ, F-34296 Montpellier 5, France
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 6, volume: 105, anno: 2001,
pagine: 1149 - 1156
SICI:
1520-6106(20010215)105:6<1149:TMOACS>2.0.ZU;2-M
Fonte:
ISI
Lingua:
ENG
Soggetto:
CU-EXCHANGED ZEOLITES; DENSITY-FUNCTIONAL CALCULATIONS; SELECTIVE CATALYTIC REDUCTION; CLUSTER-MODELS; GAS-PHASE; APPROXIMATION; COMPLEXATION; COORDINATION; MOLECULES; FAUJASITE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
41
Recensione:
Indirizzi per estratti:
Indirizzo: Berthomieu, D ENSCM, CNRS, UMR 5618, Lab Mat Catalyt & Catalyse Chim Organ, 8 Rue Ecole Normale, F-34296 Montpellier 5, France ENSCM 8 Rue Ecole Normale Montpellier France 5 er 5, France
Citazione:
D. Berthomieu et al., "Theoretical modeling of a copper site in a Cu(II)-Y zeolite", J PHYS CH B, 105(6), 2001, pp. 1149-1156

Abstract

Model clusters of a Cu(II)-Y zeolite have been studied using a density functional theory based method in order to investigate the electronic properties of the metal site involved in the catalytic activity of this zeolite. This work has shown that different Si/Al ratios, sizes, and shapes of the models do not induce significant changes in the electronic propel-ties of the Cu site, whereas the influence of its coordination is emphasized. A large charge transfer (CT) from the zeolite to the metal has been found in the case of a formal Cu(II) cation. Comparable net charges on Cu are thus obtainedfor models of Cu(II) and Cu(I)-zeolite. However, these two systems differ by their frontier orbital patterns, which are characterized by a low lying empty orbital localized on the zeolite and on Cu in the case of Cu (II), whereas the lowest virtual molecular orbital of the Cu(I) model has a much higher energy. Addition of NH3 molecules to the Cu(II) model is accompanied by a rearrangement in the electron distribution of the whole system, underlying the non negligible role of the zeolite ill the catalytic process.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 11/07/20 alle ore 04:41:40