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Titolo:
Characterization of Ag+ sites in ZSM-5: A combined quantum mechanics/interatomic potential function study
Autore:
Silhan, M; Nachtigallova, D; Nachtigall, P;
Indirizzi:
Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, CR-18223 Prague 8, Czech Republic Acad Sci Czech Republ Prague Czech Republic 8 3 Prague 8, Czech Republic Ctr Complex Mol Syst & Biomol, CR-18223 Prague, Czech Republic Ctr ComplexMol Syst & Biomol Prague Czech Republic CR-18223 ch Republic Univ Pardubice, Dept Gen & Inorgan Chem, Pardubice 53210, Czech Republic Univ Pardubice Pardubice Czech Republic 53210 bice 53210, Czech Republic
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 21, volume: 3, anno: 2001,
pagine: 4791 - 4795
SICI:
1463-9076(2001)3:21<4791:COASIZ>2.0.ZU;2-A
Fonte:
ISI
Lingua:
ENG
Soggetto:
CHARGED SILVER CLUSTERS; PHOTOCATALYTIC DECOMPOSITION; NITRIC-OXIDE; BASIS-SETS; CU+ IONS; ZEOLITE; COORDINATION; CATALYSTS; NOX; IR;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
39
Recensione:
Indirizzi per estratti:
Indirizzo: Nachtigall, P Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, Dolejskova 3, CR-18223 Prague 8, Czech Republic Acad Sci Czech Republ Dolejskova 3 Prague Czech Republic 8
Citazione:
M. Silhan et al., "Characterization of Ag+ sites in ZSM-5: A combined quantum mechanics/interatomic potential function study", PHYS CHEM P, 3(21), 2001, pp. 4791-4795

Abstract

The interaction of Ag+ ions with the ZSM-5 lattice was studied by means ofa combined quantum mechanics/interatomic potential function method. A new Ag(I)-O interaction potential was parametrized based on ab initio data and its quality was tested. The Ag+ ions preferentially occupy the sites on theintersection of the main and zig-zag channels of ZSM-5. Ag-O distances in the range 2.32-2.36 Angstrom and coordination to two framework oxygen atomswere found, in good agreement with available EXAFS data. The interaction energies of Ag+ with zeolite (127-132 kcal mol(-1) for sites on the channel intersection) are about 20 kcal mol(-1) smaller than those found for the Cu/ZSM-5 system. The calculated vertical excitation energies of the T-1 <-- S-0 transition show a strong correlation with the coordination number of the Ag+ ions. Since two-coordinated sites on the channel intersection are strongly preferred by the Ag+ ions only a single absorption peak is predicted for the Ag/ZSM-5 system, in agreement with experimental observation.

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Documento generato il 16/07/20 alle ore 17:49:18